| JECFA No | JECFA Name | JECFA Chem name | JECFA Synonyms | FEMA | COE | CAS | Mol Wt | Formula | Physical form/odour | Solubility | Solubility in ethanol | Boiling Point | ID Test | Assay min | Acid value max | Refractive index | Specific gravity | Other requirements | JECFA spec | Tent | Comment | Query | Information Required | Recommendation | FCC | Burdock | Fenaroli |
| 452 | Methyl sulfide | Dimethyl sulfide | 2-Thiapropane; Thiobismethane | 2746 | 483 | 75-18-3 | 62.14 | C2 H6 S | colourless to pale yellow liquid with unpleasant odour of wild radish, cabbage | insoluble in water; soluble in ethyl alcohol and ethyl ether | 1 ml in 1 ml 95% alcohol | 37.3-37.5 | IR | 95 | 1.423-1.441 | 0.840-0.850 | 53rd/N | FALSE | Original values for Assay (99%) RI (1.431-1.441) and SG (0.842-0.847) replaced by FEMA. b.p. of 109°C given by FCC is evidently an error | OK | 1996 p482 | 1858 | 562 | ||||
| 453 | Methyl ethyl sulfide | Methyl ethyl sulfide | (Methylthio)ethane; 1-(Methylthio)ethane; 2-Thiabutane; Ethyl methyl sulfide; Ethyl methyl thioether | 3860 | 11474 | 624-89-5 | 76.16 | C3 H8 S | colourless to pale yellow liquid with cabbage odour | insoluble in water; soluble in alcohols and oils | - | 65-67 | IR | 98 | 1.389-1.399 | 0.842-0.847 | 53rd/N | FALSE | OK | ||||||||
| 454 | Diethyl sulfide | Diethyl sulfide | Ethyl sulfide; 1,1'-Thiobisethane; 3-Thiapentane; Diethylthioether; Ethyl monosulfide; Ethyl thioether; Ethyl thiothane; Thioethyl ether; Sulfodor | 3825 | 11450 | 352-93-2 | 90.20 | C4 H10 S | colourless to pale yellow liquid with ethereal odour | insoluble in water; miscible in alcohol and oil | - | 92 | IR | 98 | 1.440-1.450 | 0.836-0.841 | 53rd/N | FALSE | OK | ||||||||
| 455 | Butyl sulfide | Dibutyl sulfide | n-Butyl sulfide; Butylthiobutane; 1,1'-Thiobisbutane | 2215 | 484 | 544-40-1 | 146.29 | C8 H18 S | colourless to pale yellow liquid with repulsive odour | insoluble in water; soluble in ethyl alcohol and ethyl ether | - | 182-189 | IR, NMR | 99 | 1.448-1.458 | 0.834-0.843 (20°) | 53rd/N | FALSE | SG range changed from 0.838-0.843 [FEMA] | OK | 356 | 96 | |||||
| 456 | 1,4-Dithiane | 1,4-Dithiane | p-Dithiane; 1,4-Dithiacyclohexane; Tetrahydro-1,4-dithiin; Diethylene disulfide | 3831 | 505-29-3 | 120.24 | C4 H8 S2 | white to off-white crystals | slightly soluble in hot water;soluble in hot alcohol, oil | - | 199-200 | IR, NMR | 97 | n/a | n/a | 53rd/N,T | TRUE | MP | OK | 891 | |||||||
| 457 | (1-Buten-1-yl) methyl sulfide | 1-Butenyl methyl sulfide | 3820 | 32951-19-2 | 102.21 | C5 H10 S | pale yellow liquid with an unpleasant odour | very soluble in alcohol | - | 123 | - | 98 | 1.393-1.413 | 0.943- 0.948 | 53rd/N,T | TRUE | ID | Tentative | |||||||||
| 458 | Allyl sulfide | Diallyl sulfide | Thioallyl ether; 2-Propenyl sulfide, 3,3'-Thiobispropene | 2042 | 11846 | 592-88-1 | 114.21 | C6 H10 S | colourless to pale yellow liquid with garlic odour | insoluble in water; miscible in ethyl alcohol and diethyl ether | - | 138-139 | IR | - | 1.488-1.492 | 0.887-0.892 | 53rd/N,T | TRUE | Add: miscible in diethyl ether [F] | A | Tentative | 101 | 32 | ||||
| 459 | Methyl phenyl sulfide | Methyl phenyl sulfide | (Methylthio)benzene; 1-Phenyl-1-thioethane; Methyl phenyl thioether; Phenyl methyl sulfide; Phenylthiomethane; Thioanisol; Thioanisole | 3873 | 11533 | 100-68-5 | 124.21 | C7 H8 S | colourless or slightly yellow liquid with unpleasant odour | insoluble in water; soluble in alcohol and oil | - | 188-193 | IR | 98 | 1.532-1.551 | 0.958-0.968 | 53rd/N | FALSE | OK | ||||||||
| 460 | Benzyl methyl sulfide | Benzyl methyl sulfide | Methyl benzyl sulfide; Methylthiomethylbenzene; alpha-(Methylthio)toluene | 3597 | 766-92-7 | 138.23 | C8 H10 S | colourless liquid | slightly soluble in water; soluble in fats | - | 197; 133 (4mm Hg); 87-88 (11mm Hg) | IR, NMR | 98 | 1.563-1.573 | 1.015-1.020 | 53rd/N | FALSE | Min assay of 99% given in [F/B] rejected by FEMA. FEMA agrees that bp value "133° @11 mmHg" should be deleted. | CHECK which bp to delete! | OK | 274 | 63 | |||||
| 461 | 3-(Methylthio)propanol | 3-(Methylthio)-1-propanol | 3-Hydroxypropyl methyl sulfide; Methionol; Methyl 3-hydroxypropyl sulfide; (Methylmercapto)propyl alcohol; 3-(Methylthio)propyl alcohol | 3415 | 11554 | 505-10-2 | 106.18 | C4 H10 OS | pale yellowish, mobile liquid; powerful sweet, soup or meat-like odour | slightly soluble in water; soluble in alcohol, propylene glycol and oils | - | 195; 93-94 (17mm Hg) | - | 99 | 1.483-1.493 | 1.025-1.170 | 53rd/N,T | TRUE | Odour: replace "sweet & sour" with "sweet, soup" [F]. Add "soluble in propylene glycol" [F]. Assay increased from 98 to 99 [FEMA] | ID | Tentative; Range for SG seems very wide and should be confirmed | 1874 | 576 | ||||
| 462 | 4-(Methylthio)butanol | 4-(Methylthio)-1-butanol | 3600 | 20582-85-8 | 120.21 | C5 H12 OS | sulfury,potato, or green vegetable odour | soluble in water and fat | - | 62-67 (0.35-0.40 mm Hg) | IR, NMR | 98 | 1.488-1.498 | - | 53rd/N,T | TRUE | Assay min of 99% [F/B] rejected by FEMA | SG | OK | 1866 | 568 | ||||||
| 463 | 3-(Methylthio)-1-hexanol | 3-(Methylthio)-1-hexanol | 3-(Methylmercapto)-1-hexanol | 3438 | 11548 | 51755-66-9 | 148.26 | C7 H16 OS | colourless liquid with sulfurous onion, garlic green vegetable odour | insoluble in water | - | 140-145; 130 (30 mm Hg); 61-62 (10 mm Hg) | IR, NMR | 97 | 1.474-1.489 | 0.964-0.974 (20°) | 53rd/N | FALSE | SG amended from 0.966-0.971 and RI from 1.4738-1.4800 [FEMA]. Assay max deleted. FEMA agrees that bp "73°C at 0.02 mmHg" is inconsistent and should be deleted | OK | 1870 | 572 | |||||
| 464 | 2-Methyl-4-propyl-1,3-oxathiane | 2-Methyl-4-propyl-1,3-oxathiane | 3578 | 11540 | 67715-80-4 | 160.28 | C8 H16 OS | - | insoluble in water; miscible in alcohol and oil | - | 89-90 (12mm Hg) | - | 98 | 1.475-1.485 | 0.970-0.982 | 80-90% cis isomer | 53rd/N,T | TRUE | Original RI value (1.479) replaced by FEMA | ID | Tentative | 1849 | 556 | ||||
| 465 | 2-Methylthioacetaldehyde | 2-(Methylthio)acetalde- hyde | (Methylmercapto)acetaldehyde | 3206 | 11686 | 23328-62-3 | 90.14 | C3 H6 OS | colourless liquid | - | - | 70 | IR, NMR | 99 | 1.466 | - | max. 0.02% acetal; max. 0.08% methylene chloride | 53rd/N,T | TRUE | Move acetal limit to "other" | SG | OK | 1864 | 566 | |||
| 466 | 3-(Methylthio)propionaldehyde | 3-(Methylthio)propionaldehyde | Methional; beta-(Methylmercapto)propionaldehyde; 3-(Methylmercapto)propionaldehyde; beta-Methiopropionaldehyde; beta-(Methylthio)propionaldehyde | 2747 | 125 | 3268-49-3 | 104.17 | C4 H8 OS | colourless to pale yellow liquid; powerful and diffusive onion and meat-like odour; in dilution, more pleasant, less onion-like, remniscient of boullion | insoluble in water; soluble in alcohol, propylene glycol and oil | 1 ml in 1 ml 95% alcohol | 165-166 | - | 98 | 10.0 | 1.479-1.493 | 1.037-1.052 | 53rd/N,T | TRUE | Add "soluble in propylene glycol" [F] RI changed from 1.484-1.493 [FEMA] | ID | Tentative | 1996 p534 | 1875 | 576 | ||
| 467 | 3-(Methylthio)butanal | 3-(Methylthio)butanal | 3-(Methylthio)butyraldehyde | 3374 | 11687 | 16630-52-7 | 118.19 | C5 H10 OS | colourless to pale yellow liquid with green, musky, buchu odour | insoluble in water; soluble in alcohol | - | 63-65 (10mm Hg); 80-92 (14mm Hg) | - | 96 | 1.473-1.517 | 0.998-1.170; 0.997 (20°) | 53rd/N,T | TRUE | replace "palle ... bucchu" with "pale ... buchu". Original values for Assay (99%) SG (1.150-1.170) and RI (1.5078-1.5170) replaced by FEMA. | * Ranges for b.p, (14mmHg), RI and SG seem very wide | ID | Tentative; Proposed ranges for BP, RI and SG seem very wide and should be confirmed | 1865 | 570 | |||
| 468 | 4-(Methylthio)butanal | 4-(Methylthio)butanal | 4-(Methylthio)butyraldehyde | 3414 | 11542 | 42919-64-2 | 118.19 | C5 H10 OS | - | - | - | - | IR, NMR | 99 | - | - | 53rd/N,T | TRUE | BP, RI, SG | Tentative | 1866 | 568 | |||||
| 469 | 3-Methylthiohexanal | 3-(Methylthio)hexanal | 3-Methylthiohexaldehyde | 3877 | 38433-74-8 | 146.25 | C7 H14 OS | clear colourless liquid | insoluble in water; soluble in ethanol, triacetin and heptane | 1 ml in 2 ml 70% alcohol | 81 | IR, NMR | 95.8 | 1.475-1.485 | 0.967-0.968 | 53rd/N | FALSE | OK | |||||||||
| 470 | 2-(Methylthio)methyl-2-butenal | 2-(Methylthiomethyl)-2-butenal | 2-Ethylidenemethional | 3601 | 11549 | 40878-72-6 | 130.21 | C6 H10 OS | slightly yellow liquid with odour of burnt matches, cooked cabbage, or roasted onion | insoluble in water; soluble in fats | - | 77 (5mm Hg) | IR | 99 | 1.523-1.533 | - | 53rd/N,T | TRUE | SG | OK | 1870 | ||||||
| 471 | 2,8-Dithianon-4-ene-4-carboxaldehyde | 5-Methylthio-2-[(methylthio)methyl]-2-pentenal | 3483 | 11904 | 59902-01-1 | 190.32 | C8 H14 OS2 | - | slightly soluble in water | - | - | - | 98 | 1.557-1.567 | 1.106-1.107 | 53rd/N,T | TRUE | ID, BP | Tentative | 897 | 204 | ||||||
| 472 | Methyl 3-methylthiopropionate | Methyl 3-(methylthio)propionate | Methyl beta-(methylmercapto)propionate; Methyl beta-methiopropionate | 2720 | 428 | 13532-18-8 | 134.19 | C5 H10 O2 S | colourless to pale yellow liquid with onion-like odour | very slightly soluble in water, soluble in alcohol | - | 74-75 (13 mm Hg) | IR | 97 | 1.0 | 1.462-1.468 | 1.069-1.078 | 53rd/N | FALSE | Add "very slightly soluble in water, soluble in alcohol" and b.p. 69° at 11 mmHg [F/B] Replace min.assay, AV, RI and sp.gravity with FCC figures to correct obvious transcription error. | OK | 1996 p530 | 1801 | 526 | |||
| 473 | Methylthiomethyl butyrate | Methylthiomethyl butyrate | 3879 | 74758-93-3 | 148.22 | C6 H12 O2 S | colourless to pale yellow liquid with metallic fruity odour | very slightly soluble in water; soluble in alcohols and oils | - | - | - | 97 | 1.454-1.464 | 0.943-0.948 | 53rd/N,T | TRUE | ID, BP | Tentative | |||||||||
| 474 | Methyl 4-(methylthio)butyrate | Methyl 4-(methylthio)butyrate | Methyl 4-(methylmercapto)butyrate | 3412 | 11526 | 53053-51-3 | 148.22 | C6 H12 O2 S | colourless liquid with sweet, cheesy odour in dilute solution | insoluble in water; soluble in alcohol | - | 52 (3 mm Hg); 110 (20 mm Hg) | IR, NMR | 98 | 1.467-1.477 | 0.953-0.957 | 53rd/N | FALSE | Delete synonym "Methyl 4-(methylthio)propionate". SG changed from 1.150-1.170 [FEMA] | OK | 1799 | 526 | |||||
| 475 | Ethyl 2-(methylthio)acetate | Ethyl (methylthio)acetate | Ethyl beta-(methylthio)propionate | 3835 | 4455-13-4 | 134.21 | C5 H10 O2 S | colourless liquid with a fruity odour | very slightly soluble in water; soluble in alcohols and oils | - | 70-72 (25 mm Hg) | IR | 98 | - | 1.038-1.043 | 53rd/N,T | TRUE | RI | OK | ||||||||
| 476 | Ethyl 3-methylthiopropionate | Ethyl 3-(methylthio)propionate | Ethyl beta-(methylthio)propinate | 3343 | 11476 | 13327-56-5 | 148.23 | C6 H12 O2 S | colourless to pale yellow liquid with onion-like, fruity, sweet odour | - | 1 ml in 1 ml 95% alcohol | 196 | IR | 98 | 1.455-1.465 | 1.026-1.038 | 53rd/N | FALSE | Original values for BP (89-91° at 15 mmHg)Assay (99%) RI (1.457-1.463) and SG (1.030-1.035) replaced by FEMA. | OK | 1996 p492 | 1018 | 255 | ||||
| 477 | Ethyl 4-(methylthio)butyrate | Ethyl 4-(methylthio)butyrate | 3681 | 22014-48-8 | 162.25 | C7 H14 O2 S | colourless liquid with pungent sulfury odour | soluble in water; miscible in fats | - | 95 (15 mm Hg) | IR | 97 | 1.459 (23°) | 0.995-1.046 (d20/4) | 53rd/N | FALSE | Add RI=1.4592 at 23°C [F] | OK | 1017 | 254 | |||||||
| 478 | 3-(Methylthio)propyl acetate | 3-(Methylthio)propyl acetate | 3-Acetoxypropyl methyl sulfide; Methionyl acetate | 3883 | 16630-55-0 | 148.22 | C6 H12 O2 S | colourless liquid with fatty, estery odour | very slightly soluble in water; soluble in alcohol and oils | - | 201-202 | - | 97 | 1.0 | 1.461-1.467 | 0.930-1.044 | 53rd/N,T | TRUE | SG changed from 0.93-0.935 [FEMA] to include values recently obtained from manufacturers | ID | Tentative.; Range for SG seems very wide and should be confirmed | ||||||
| 479 | Methylthiomethyl hexanoate | Methylthiomethyl hexanoate | 3880 | 74758-91-1 | 176.27 | C8 H16 O2 S | colourless to pale yellow liquid | very slightly soluble in water; soluble in alcohols and oils | - | - | - | 97 | - | 0.890-0.895 | 53rd/N,T | TRUE | ID, BP, RI | Tentative | |||||||||
| 480 | Ethyl 3-(methylthio)butyrate | Ethyl 3-(methylthio)butyrate | 3836 | 162.24 | C7 H14 O2 S | colourless to pale yellow liquid with sulfury odour | very slightly soluble in water; soluble in alcohols and oils | - | - | - | 97 | - | 0.880-0.887 | 53rd/N,T | TRUE | ID, BP, RI | Tentative | ||||||||||
| 481 | 3-(Methylthio)hexyl acetate | 3-(Methylthio)hexyl acetate | 3789 | 51755-85-2 | 190.31 | C9 H18 O2 S | colourless liquid | soluble in water and fat | - | 75 (5 mm Hg) | - | 99 | 1.0 | 1.461-1.469 | 0.982-0.990 | 53rd/N,T | TRUE | b.p.: replace "0.7 kpal" with "5 mmHg". RI changed from 1.4628-1.4728 and SG from 0.985-0.990 [FEMA] | ID | Tentative | 572 | ||||||
| 482 | S-Methyl thioacetate | S-Methyl acetothioate | Methanethiol acetate; S-Methyl ethanethioate | 3876 | 1534-08-3 | 90.14 | C3 H6 OS | colourless to pale yellow liquid | soluble in oil and alcohol | - | - | MS, NMR | 98 | - | 0.817-0.825 | 53rd/N,T | TRUE | BP, RI | OK | ||||||||
| 483 | Ethyl thioacetate | S-Ethyl acetothioate | 3282 | 11665 | 625-60-5 | 104.17 | C4 H8 OS | clear liquid | insoluble in water; soluble in alcohol; miscible in diethyl ether | - | 117 | NMR | 99 | 1.458-1.468 | 0.979 (20°) | 53rd/N | FALSE | Add: miscible in diethyl ether [F] | OK | 1042 | 268 | ||||||
| 484 | Methyl thiobutyrate | S-Methyl butanethioate | Methylthiol n-butyrate | 3310 | 2328 | 2432-51-1 | 118.19 | C5 H10 OS | colourless to pale yellow liquid with putrid, rancid, sour, pungent cabbage odour (powerful sweet cheesy odour in dilute solution) | insoluble in water; miscible in diethyl ether | - | 140-143; 38-40 (12 mm Hg) | - | 98 | 1.0 | 1.457-1.469 | 0.960-0.975 | 53rd/N,T | TRUE | MW should be 118.19. Add "putrid, rancid, sour, pungent cabbage odour". RI changed from 1.4585-1.4680 and SG from 0.9668-0.9673 [FEMA] | ID | Tentative | 1868 | 571 | |||
| 485 | Propyl thioacetate | S-Propyl thioacetate | Propanethiol acetate | 3385 | 11576 | 2307-10-0 | 118.19 | C5 H10 OS | colourless to pale yellow liquid | - | 1 ml in 1 ml 95% alcohol | 137-139 | NMR | 99 | 1.457-1.463 | 0.953-0.959 | 53rd/N | FALSE | Replace b.p. 138 with 137-139 [F] | OK | 2374 | 706 | |||||
| 486 | S-Methyl 2-methylbutanethioate | S-Methyl 2-methylbutanethioate | Methylthiol 2-methylbutyrate | 3708 | 42075-45-6 | 132.22 | C6 H12 OS | colourless liquid | insoluble in water; soluble in fats and alcohols | - | 153 | - | 99 | - | - | 53rd/N,T | TRUE | FEMA name "S-methyl 2-methylthiobutyrate is ambiguous - replace with "S-methyl 2-methylbutanethioate" to match #487-489 | ID, RI, SG | Tentative | 1800 | 525 | |||||
| 487 | S-Methyl 3-methylbutanethioate | S-Methyl 3-methylbutanethioate | Methylthiol isovalerate | 3864 | 23747-45-7 | 132.22 | C6 H12 OS | colourless liquid | insoluble in water; soluble in peanut oil and ethanol | - | 157 | IR, MS, NMR, UV | 95 | - | 0.935-0.940 | 53rd/N,T | TRUE | RI | OK | ||||||||
| 488 | S-Methyl 4-methylpentanethioate | S-Methyl 4-methylpentanethioate | 3867 | 61122-71-2 | 146.25 | C7 H14 OS | colourless to pale yellow liquid | soluble in oil and alcohol | - | - | MS | 95 | - | 0.832-0.837 | 53rd/N,T | TRUE | BP, RI | OK | |||||||||
| 489 | S-Methyl hexanethioate | S-Methyl hexanethioate | Methylthiol hexanoate | 3862 | 20756-86-9 | 162.24 | C7 H14 O2 S | colourless to pale yellow liquid | soluble in oil and alcohol | - | - | - | 95 | - | 0.829-0.834 | 53rd/N,T | TRUE | ID, BP, RI | Tentative | ||||||||
| 490 | Allyl thiopropionate | Allyl thiopropionate | Propionic acid, thioallyl ester | 3329 | 11436 | 41820-22-8 | 130.21 | C6 H10 OS | - | - | - | - | - | 83% +15% diallyl sulfide | - | - | 53rd/N,T | TRUE | ID, BP, RI, SG | Tentative | 101 | 32 | |||||
| 491 | Prenyl thioacetate | S-(3-Methyl-2-butenyl) acetothioate | S-3-Methyl-2-butenyl ethanethioate | 3895 | 33049-93-3 | 144.24 | C7 H12 OS | clear colourless liquid | insoluble in water; soluble in ethanol, triacetin and heptane | - | 67-68 | IR, MS, NMR | 99 | 1.492-1.497 | 0.964-0.969 | 53rd/N | FALSE | solubility ".. ethanol ..." | OK | ||||||||
| 492 | Methylthio 2-(acetyloxy)propionate | S-Methyl 2-(acetyloxy)propanethioate | Acetyllactic acid thiomethyl ester | 3788 | 74586-09-7 | 162.20 | C6 H10 O3 S | colourless to pale pink liquid | slightly soluble in water; soluble in fats | - | 73 (8.5mm Hg) | IR, NMR | 99 | 1.465-1.475 | 1.130 (d20/4) | 53rd/N | FALSE | OK | 567 | ||||||||
| 493 | Methylthio 2-(propionyloxy) propionate | S-Methyl 2-(propionyloxy)propanethioate | Propionyllactic acid thiomethyl ester | 3790 | 176.23 | C7 H12 O3 S | colourless to pale pink liquid | slightly soluble in water; soluble in fats | - | 76 (4.5 mm Hg) | IR, MS, NMR | 99 | 1.464-1.474 | 1.098 (d20/4) | 53rd/N | FALSE | Delete CAS number | OK | 577 | ||||||||
| 494 | 3-(Acetylmercapto)hexyl acetate | 3-(Acetylmercapto)hexyl acetate | 3-Acetylthiohexyl acetate; 3- Acetylthiohexyl ethanoate | 3816 | 136954-25-1 | 218.32 | C10 H18 O3 S | clear liquid | insoluble in water; soluble in ethanol and heptane | - | 212 | IR, MS, NMR | 98 | 1.468-1.475 | 1.035-1.040 | 53rd/N | FALSE | OK | |||||||||
| 495 | 1-Methylthio-2-propanone | 1-Methylthio-2-propanone | (Methylthio)acetone, alpha-(Methylthio)acetone; alpha-(Methylthio)propanone; 2-Thia-4-pentanone | 3882 | 14109-72-9 | 104.17 | C4 H8 OS | colourless to pale yellow liquid with odour of melon | very slightly soluble in water; soluble in alcohols and oils | - | - | - | 97 | 1.395-1.405 | - | 53rd/N,T | TRUE | ID, BP, SG | Tentative | ||||||||
| 496 | 1-(Methylthio)-2-butanone | 1-(Methylthio)-2-butanone | 2-Thia-4-hexanone | 3207 | 11543 | 13678-58-5 | 118.19 | C5 H10 OS | colourless liquid; odour remniscient of mushroom with a characterisitic garlic undertone | - | - | 52-53 (8 mm Hg) | IR, NMR | 99 | 1.470-1.485 | 0.997 (22°) | 53rd/N | FALSE | OK | 1867 | 569 | ||||||
| 497 | 4-(Methylthio)-2-butanone | 4-(Methylthio)-2-butanone | 3375 | 11688 | 34047-39-7 | 118.19 | C5 H10 OS | sweet, sulfurous, fruity flavor like arrowhead | insoluble in water | - | 106 (55 mm Hg); 77-78 (20 mm Hg) | - | 97 | 1.470-1.481 | 1.000-1.007 | 53rd/N,T | TRUE | insert "sweet, sulfurous, fruity" before "odour like arrowhead" [F]. Assay changed from 99% [FEMA] | ID | Tentative | 1867 | 570 | |||||
| 498 | 4,5-Dihydro-3(2H)-thiophenone | 4,5-Dihydro-3(2H)-thiophenone | Tetrahydrothiophene-3-one; 3-Thiophane | 3266 | 2337 | 1003-04-9 | 102.15 | C4 H6 OS | colourless to yellow liquid with garlic, meaty, green vegetable, buttery odour | - | - | 174-175; 73 (15 mm Hg) ; 86-87 (25 mm Hg) | - | 97 | 1.527-1.531 | 1.194-1.199 (20°) | 53rd/N,T | TRUE | ID | Tentative | 830 | 169 | |||||
| 499 | 2-Methyltetrahydrothiophen-3-one | 4,5-Dihydro-2-methyl-3(2H)-thiophenone | 2-Methyl-4,5-dihydro-3(2H)thio-phenone | 3512 | 11601 | 13679-85-1 | 116.18 | C5 H8 OS | - | insoluble in water; soluble in alcohol, fats | - | 64-65 (11 mm Hg) | - | 99 | 1.510-1.520 | 0.958-0.970 | 53rd/N,T | TRUE | [F] includes "soluble in alcohol" | ID | Tentative | 1861 | 574 | ||||
| 500 | 4-(Methylthio)-4-methyl-2-pentanone | 4-Methyl-4-(methylthio)-2-pentanone | 3376 | 11551 | 23550-40-5 | 146.25 | C7 H14 OS | - | - | - | 84 (12 mm Hg); 78 (15 mm Hg) | - | 99 | 1.475-1.485 | 0.964 | 53rd/N,T | TRUE | ID | Tentative | 1871 | 573 | ||||||
| 501 | Sodium 4-(methylthio)-2-oxobutanoate | Sodium 4-(methylthio)-2-oxobutanoate | 3881 | 51828-97-8 | 170.16 | C5 H7 O3 SNa | white, free-flowing powder | soluble in water and white petrolatum | - | 483 | NMR | 99.5 | n/a | n/a | 53rd/N | FALSE | Name should be sodium ...butanoate. b.p.: delete "at 101325 Pa" [=760 mmHg]. M.W should be 170.16. Delete Acid value ">99.5% as acid equivalent" | OK - but is b.p. = 483°C for the acid or the Na salt? | |||||||||
| 502 | Di(butan-3-one-1-yl) sulfide | Di-(3-oxobutyl) sulfide | 3335 | 11441 | 40790-04-3 | 174.26 | C8 H14 O2 S | - | - | - | 95 (0.01 mm Hg) | - | 99 | - | - | 53rd/N,T | TRUE | ID, RI, SG | Tentative | 808 | 155 | ||||||
| 503 | o-(Methylthio)phenol | 2-(Methylthio)phenol | 1-Hydroxy-2-methylmercapto-benzene; Methyl (2-hydroxyphenyl) sulfide; 2-Methylmercaptophenol; Thioguaiacol | 3210 | 11553 | 1073-29-6 | 140.20 | C7 H8 OS | liquid | - | - | 218-219; 105 (22 mm Hg) | - | 98 | - | 1.168-1.173 | 53rd/N,T | TRUE | ID, RI | Tentative | 1873 | 575 | |||||
| 504 | S-Methyl benzothioate | S-Methyl benzothioate | Methanethiol, benzoate | 3857 | 5925-68-8 | 152.21 | C8 H8 OS | colourless to pale yellow liquid | soluble in oil and alcohol | - | - | - | 95 | - | 0.817-0.847 | 53rd/N,T | TRUE | ID, BP, RI | Tentative | ||||||||
| 505 | 2-(Methylthiomethyl)-3-phenylpropenal | 2-(Methylthiomethyl)-3-phenylpropenal | alpha-Benzylidene methional | 3717 | 65887-08-3 | 192.28 | C11 H12 OS | viscous yellow liquid | insoluble in water; miscible in fats | - | 151 (3.8 mm Hg) | IR, MS, NMR | 98 (mixture of 87% trans and 13% cis) | 1.622-1.632 | 1.080-1.085 | 53rd/N | FALSE | OK | 1871 | 574 | |||||||
| 506 | Menthone-8-thioacetate | Menthone 8-thioacetate | (S)-Menthon-8-yl thioacetate; Menthone thioacetate; 8-Acetylthio-p-menthan-3-one; | 3809 | 228.34 | C12 H20 O2 S | pale yellow liquid | slightly soluble in water; soluble in n-hexane | - | 87 | IR, MS, NMR | 96 | 1.503-1.513 | 1.050-1.055 | Pulegone: max. 0.5% | 53rd/N | FALSE | CAS numbers are cis:57129-12-1 trans:57074-34-7. Commercial product is a mixture of cis&trans and has no CAS number | OK: Should spec include CAS numbers for cis and trans isomers? (commercial product is a mixture) | ||||||||
| 507 | Methylsulfinylmethane | Methylsulfinylmethane | Methyl sulfoxide; Dimethyl sulfoxide (DMSO) | 3875 | 67-68-5 | 78.13 | C2 H6 OS | colourless liquid with mild cabbage or garlic odour | soluble in oil and alcohol; miscible with water | - | 189 | IR, MS | 99 | - | 1.087-1.092 | 53rd/N,T | TRUE | RI | OK | ||||||||
| 508 | Methyl mercaptan | Methanethiol | Methanethiol ; Mercaptomethane; Methyl sulfhydrate; Thiomethyl alcohol | 2716 | 475 | 74-93-1 | 48.10 | C H4 S | clear liquid (at <6°C) or colourless gas with odour of rotten cabbage or garlic | 2.4 g/100 ml water; soluble in alcohol, ether, organic solvents | - | 5.9-6.0 | IR | - | 1.0 | 1.430-1.436 (gas); 0.894 (liquid) | 0.862-0.894 (gas); 1.032-1.040 (liquid) | 53rd/N,T | TRUE | Add "soluble in alcohol, ether, organic solvents" [F]. [B] gives sp.gravity= 0.894 (liquid) but according to FEMA this is the RI value | Temperature for liquid measurements (RI and SG) - presumably not at 20° or 25° | A | Tentative | 1792 | 521 | ||
| 509 | Propanethiol | 1-Propanethiol | 1-Mercaptopropane; n-Propyl mercaptan | 3521 | 11816 | 107-03-9 | 76.16 | C3 H8 S | colourless to pale yellow liquid with cabbage-like, sulfuraceous odour | soluble in water, alcohol, propylene glycol and oils | - | 67-68 | - | - | 1.438 | 0.842-0.847 | 53rd/N,T | TRUE | Add RI=1.4380 [F], soluble in propylene glycol [B] | ID, A | Tentative | 2368 | 702 | ||||
| 510 | 2-Propanethiol | 2-Propanethiol | Isopropyl mercaptan | 3897 | 75-33-2 | 76.16 | C3 H8 S | colourless liquid with onion odour | soluble in oil and alcohol | - | 57-60 | IR, MS, NMR | 98 | - | 0.814-0.819 | 53rd/N,T | TRUE | RI | OK | ||||||||
| 511 | 1-Butanethiol | 1-Butanethiol | Butyl mercaptan | 3478 | 526 | 109-79-5 | 90.19 | C4 H10 S | colourless to pale yellow liquid with garlic or skunk-like odour | 0.6 g in 100 ml water; slightly soluble in oils | 1 ml in 1 ml 95% alcohol | 97-98.4 | IR | 98 | 1.444-1.452 | 0.842-0.847 | 53rd/N | FALSE | OK | 310 | 72 | ||||||
| 512 | 2-Methyl-1-propanethiol | 2-Methyl-1-propanethiol | Isobutyl mercaptan | 3874 | 513-44-0 | 90.19 | C4 H10 S | colourless liquid with cooked vegetable, mustard-like odour | soluble in oil and alcohol | - | 87-89 | IR | 92 | - | 0.829-0.836 | 53rd/N,T | TRUE | delete"Melting Pt 133.51°C" - this is supposed to be a liquid! Assay min (92%) confirmed by FEMA | RI | Tentative. Information on by-products required in view of low assay value | |||||||
| 513 | 3-Methylbutanethiol | 3-Methyl-1-butanethiol | Isoamyl mercaptan | 3858 | 541-31-1 | 104.22 | C5 H12 S | colourless liquid with odour of onion or glue | soluble in oil and alcohol | - | 118-129.5 | IR, MS | 97 | - | 0.831- 0.838 | 53rd/N,T | TRUE | b.p. range (118-130°) seems very wide but reflects FEMA GRAS application | RI | OK (but could query boiling range?) | |||||||
| 514 | 2-Pentanethiol | 2-Pentanethiol | 2-Pentyl mercaptan | 3792 | 2084-19-7 | 104.22 | C5 H12 S | colourless liquid | slightly soluble in water; soluble in alcohol | - | 113 | - | 97; +2.4% 3-pentanethiol | 1.442-1.452 | 0.832 (d20/4) | 53rd/N,T | TRUE | ID | Tentative | 638 | |||||||
| 515 | 2-Methyl-1-butanethiol | 2-Methyl-1-butanethiol | 3303 | 11509 | 1878-18-8 | 104.22 | C5 H12 S | colourless liquid with disagreeable odour | - | - | 116-118 | IR, NMR | 99 | 1.439-1.449 | 0.842-0.847 | 53rd/N | FALSE | Formula should be C5 H12 S | OK | 1727 | 477 | ||||||
| 516 | Cyclopentanethiol | Cyclopentanethiol | Cyclopentyl mercaptan | 3262 | 2321 | 1679-07-8 | 102.20 | C5 H10 S | colourless liquid | slightly soluble in water; soluble in alcohol and oils | - | 131 | - | 98 | 1.488 | 0.920-0.925 | 53rd/N,T | TRUE | add RI=1.488 [F]; "2% dicyclopentyl di-sulfide" deleted [FEMA] | ID | Tentative | 756 | 140 | ||||
| 517 | 3-Methyl-2-butanethiol | 3-Methyl-2-butanethiol | 3304 | 11510 | 2084-18-6 | 104.22 | C5 H12 S | colourless liquid with repulsive, mercaptan-like odour | insoluble in water, miscible with alcohol and ether | - | 117-118 | IR, NMR | 99 | 1.442-1.452 | 0.835-0.841 | 53rd/N | FALSE | add "repulsive, mercaptan-like odour" [F] and "insoluble in water, miscible with alcohol and ether" [F]. Note: [F] gives synonyms and manufacturing methods relating to the 1-thiol, presumably in error. | OK | 1728 | 477 | ||||||
| 518 | 1-Hexanethiol | 1-Hexanethiol | Hexyl mercaptan | 3842 | 111-31-9 | 118.24 | C6 H14 S | colourless liquid with earthy odour | soluble in oil and alcohol | - | 150-154 | IR, MS, NMR | 95 | - | 0.824-0.835 | 53rd/N,T | TRUE | RI | OK | ||||||||
| 519 | 2-Ethylhexanethiol | 2-Ethylhexane-1-thiol | 2-Ethylhexyl mercaptan | 3833 | 7341-17-5 | 146.29 | C8 H18 S | colourless to pale yellow liquid | soluble in oil and alcohol | - | - | IR, MS, NMR | 95 | - | 0.817-0.827 | 53rd/N,T | TRUE | BP, RI | OK | ||||||||
| 520 | 2, 3, and 10-Mercaptopinane | Mixture of 2,6,6 Trimethyl-bicyclo[3.1.1]heptane-(2, 3 and 10)-thiols | Pinanethiol; Pinanyl mercaptan | 3503 | 2332 | 170.31 | C10 H18 S | sulfurous, tropical fruit, mercaptan odour | insoluble in water; soluble in alcohol and oils | - | 258-259 | - | 95 | 1.511-1.517 | 0.980-0.988 | Contains approx. 54% 10-isomer, 31% 2-isomer, 10% 3-isomer | 53rd/N,T | TRUE | Name changed from "2, 3, or 10-..." to "2, 3, and 10-..." since product is a mixture. 2-isomer is CAS 23832-18-0 (mixture has no CAS no). Add "sulfurous, tropical fruit, mercaptan odour" | ID | Tentative | 1686 | 453 | ||||
| 521 | Allyl mercaptan | Allylthiol | Allyl sulfhydrate | 2035 | 476 | 870-23-5 | 74.14 | C3 H6 S | colourless to pale yellow mobile liquid with onion-like, sweet, not pungent odour | slightly soluble in water; miscible in alcohol, oil, and ethyl ether | 1 ml in 1 ml 95% alcohol | 66-68 | - | 70 | 1.470-1.491 | 0.888-0.930 | 53rd/N,T | TRUE | Original values for Assay (75%) RI (1.485-1.491) and SG (0.933-0.977 ) changed by FEMA. FEMA confirmed final SG should be "0.888-0.93". Low assay min reflects data recently obtained from manufacturer | ID | Tentative. Information on by-products required in view of low assay value | 94 | 27 | ||||
| 522 | Prenylthiol | 3-Methyl-2-butene-1-thiol | Prenyl mercaptan; 3-Methyl-2-butenyl mercaptan; 3-Methyl-2-butenthiol-1 | 3896 | 5287-45-6 | 102.20 | C5 H10 S | Clear colourless liquid | insoluble in water; soluble in ethanol, triacetin and heptane | - | 128-135 | IR, MS, NMR | 98 | 1.483-1.493 | 0.884-0.885 | 53rd/N | FALSE | OK | |||||||||
| 523 | 1-p-Menthene-8-thiol | 1-p-Menthene-8-thiol | alpha, alpha ,4-Trimethyl-3-cyclohexene-1-methanethiol | 3700 | 71159-90-5 | 170.31 | C10 H18 S | Colourless liquid with aroma and taste of grapefruit in dilute solution | slightly soluble in water, soluble in fat | - | 37 (0.1 mm Hg); 58 (0.33 mm Hg) | - | 98 | 1.504 | 0.948 (20°) | 53rd/N,T | TRUE | Add "colourless liquid with strong odour" / "slightly soluble in water, soluble in fat" / b.p. 37° at 0.1 mmHg / min.assay=98% / RI=1.5039 / Sp.gravity=0.9481(20°) [F/B]. FEMA agrees that b.p. 40° at 0.001 mmHg should be deleted | ID | Tentative | 1675 | 445 | |||||
| 524 | Thiogeraniol | 3,7-Dimethyl-2(trans),6-octadiene-1-thiol | 3,7-Dimethyl-2,6-octadien-1-thiol; 3,7-Dimethyl-2,6-octadien-1-yl mercaptan | 3472 | 11583 | 39067-80-6 | 170.31 | C10 H18 S | yellow to orange liquid | - | - | 58 (0.35 mm Hg) | IR, MS, NMR | 95% (+ 5% terpineol) | 1.503-1.513 | - | trans:cis isomer ratio = 6:1 | 53rd/N,T | TRUE | Move cis:trans ratio to "other requirements" | SG | OK | 2781 | 754 | |||
| 525 | Benzenethiol | Benzenethiol | Thiophenol; Phenyl mercaptan | 3616 | 11585 | 108-98-5 | 110.17 | C6 H6 S | colourless to water white or pale yellow mobile liquid with repulsive, penetrating, garlic-like odour | insoluble in water; slightly soluble in alcohol and ether; soluble in oils | - | 169; 46.4 (10mm Hg) | IR, NMR | 97 | 1.589-1.593 | 1.073-1.080 | 53rd/N | FALSE | add "slightly soluble in alcohol and ether" [F]. M.p. 70° originally included in error [FEMA] | OK | 248 | 53 | |||||
| 526 | Benzyl mercaptan | Phenylmethanethiol | Benzenemethanethiol; Benzylthiol; alpha-Mercaptoluene; Thiobenzyl alcohol | 2147 | 477 | 100-53-8 | 124.20 | C7 H8 S | colourless or pale-straw-colored mobile liquid with repulsive garlic-like odour | insoluble in water; soluble in oils | 1 ml in 1 ml 95% alcohol | 194-195 | IR | 98 | 1.573-1.578 | 1.050-1.058 | 53rd/N | FALSE | OK | 272 | 62 | ||||||
| 527 | Phenethyl mercaptan | 2-Phenylethanethiol | 2-Phenethylthiol | 3894 | 4410-99-5 | 138.23 | C8 H10 S | clear, colourless liquid | insoluble in water, soluble in ethanol, triacetin and heptane | - | 62 | IR, MS, NMR | 99 | 1.560-1.615 | 1.027-1.037 | 53rd/N | FALSE | OK | |||||||||
| 528 | o-Toluenethiol | 2-Methylbenzenethiol | 2-Methyl(thiophenol); o-Tolyl mercaptan | 3240 | 2272 | 137-06-4 | 124.20 | C7 H8 S | colourless to pale yellow liquid with disagreeable odour | - | - | 194-195 | - | 95 | 1.575 | 1.054-1.059 | 53rd/N,T | TRUE | Synonym "2-methylthiophenol" deleted, to avoid confusion with #503 | ID | Tentative | 2807 | 575 | ||||
| 529 | 2-Ethyl(thiophenol) | 2-Ethylbenzenethiol | 2-Ethylphenyl mercaptan | 3345 | 11666 | 4500-58-7 | 138.23 | C8 H10 S | colourless liquid with disagreeable odour | - | - | 203-205 | - | 98( +1-2% 2-ethylphenol) | - | 1.040-1.045 | 53rd/N,T | TRUE | Insert brackets in Name to avoid ambiguity | ID, RI | Tentative | 1042 | 269 | ||||
| 530 | 2,6-Dimethyl(thiophenol) | 2,6-Dimethylbenzenthiol | 2,5-Xylenethiol | 3666 | 118-72-9 | 138.23 | C8 H10 S | colourless to yellow liquid with strong odour | slightly soluble in water; soluble in fat | - | 87 | IR, NMR | 97 | 1.527-1.531 | 1.044 (d20/4) | 53rd/N | FALSE | delete "Melting Pt = 81°C" - this is supposed to be a liquid! Insert brackets into Name to avoid ambiguity. [F/B] give Assay 99% and RI=1.5753, but rejected by FEMA | OK | 880 | 195 | ||||||
| 531 | 2-Naphthalenethiol | 2-Naphthalenethiol | 2-Mercaptonaphthalene; 2-Naphthyl mercaptan; 2-Thionapthol | 3314 | 2330 | 91-60-1 | 160.23 | C10 H8 S | crystals with disagreeable mercaptan-like odour | slightly soluble in water; soluble in alcohol and ether | - | 210.5 (100mm Hg) | - | 98 | - | 1.160 (d20/4) | Melting Pt. 81°; Decomposes at 285° | 53rd/N,T | TRUE | Add "soluble in alcohol and ether"; move 285°C from b.p. and insert in "othe rrequirements" as decomposition temperature [F]; add melting pt. 81°C. RI value (1.680-1.690) deleted by FEMA. | ID, RI | Tentative; should density value be retained for a crystalline material? (FEMA suggests this can be measured by volume displacement method) | 1933 | 588 | |||
| 532 | 1,2-Ethanedithiol | 1,2-Ethanedithiol | 1,2-Dimercaptoethane; Dithioglycol; Ethylenedimercaptan; Ethylene dithioglycol; Ethylene mercaptan | 3484 | 11467 | 540-63-6 | 94.19 | C2 H6 S2 | clear to light green liquid with pungent, nauseating mercaptan odour | insoluble in water; miscible in fat | - | 146; 46-47 (6 mm Hg) | IR, NMR | 99 | 1.558-1.559 | 1.123-1.124 (d20/4) | 53rd/N | FALSE | Formula should be C2 H6 S2. [F] gives min. assay as 99.9%, rejected by FEMA | OK | 935 | 210 | |||||
| 533 | bis(Methylthio)methane | Bis(methylthio)methane | 2,4-Dithiapentane; Bis(methyl mercapto) methane; Formaldehyde dimethyl dithioacetal; Formaldehyde dimethyl mercaptal; Methylene bis(methyl sulfide); Thioformaldehyde dimethyl acetal | 3878 | 1618-26-4 | 108.22 | C3 H8 S2 | pale yellow, oily liquid with an odour of fresh mustard | very slightly soluble in water; soluble in alcohols and oils | - | 193 | IR | 99 | - | 0.959-1.059 | 53rd/N,T | TRUE | * is the proposed range for SG correct? (seems very wide) | RI | OK | |||||||
| 534 | 2-Methyl-1,3-dithiolane | 2-Methyl-1,3-dithiolane | 3705 | 5616-51-3 | 120.23 | C4 H8 S2 | liquid with a burnt alliaceous odour | insoluble in water; slightly soluble in fat | - | 65 (10 mm Hg) | IR, NMR | 99 | 1.564-1.574 | 1.153 (d20/4) | 53rd/N | FALSE | OK | 1756 | 499 | ||||||||
| 535 | 1,3-Propanedithiol | 1,3-Propanedithiol | 1,3-Dimercaptopropane; Trimethylene dimercaptan | 3588 | 11929 | 109-80-8 | 108.22 | C3 H8 S2 | liquid with odour of sulfur or meat | insoluble in water; miscible in fat | - | 169-173; 105 (100 mm Hg); 63 (15 mm Hg) | IR, NMR | 98 | 1.537-1.539 | 1.077-1.078 (d20/4) | 53rd/N | FALSE | RI: replace 1.529 with 1.539 [F] | OK | 2328 | 685 | |||||
| 536 | 1,2-Propanedithiol | 1,2-Propanedithiol | 1,2-Dimercaptopropane | 3520 | 11564 | 814-67-5 | 108.22 | C3 H8 S2 | clear blue liquid | insoluble in water; miscible in oil | - | 152 | IR, NMR | 96 | 1.531-1.541 | - | Chlorinated monothiol: max. 1.1% | 53rd/N,T | TRUE | Assay min should read "96", not "0.96". Other: "Chlorinated ..." | SG | OK | 2327 | 685 | |||
| 537 | 1,2-Butanedithiol | 1,2-Butanedithiol | 1,2-Dimercaptobutane | 3528 | 11909 | 16128-68-0 | 122.24 | C4 H10 S2 | liquid with sulfury, roasted meat odour | insoluble in water; miscible in fat | - | 77 (28 mm Hg) | IR, NMR | 98 | 1.521-1.531 | 1.039 (d20/4) | 53rd/N | FALSE | OK | 308 | 73 | ||||||
| 538 | 1,3-Butanedithiol | 1,3-Butanedithiol | 1,3-Dimercaptobutane | 3529 | 11910 | 24330-52-7 | 122.24 | C4 H10 S2 | liquid with meaty odour | insoluble in water; miscible in fat | - | 91-93 | IR, NMR | 99 | 1.526-1.536 | 1.052 (d20/4) | 53rd/N | FALSE | [F] gives Assay min 99.6% - rejected by FEMA | OK | 308 | 73 | |||||
| 539 | 2,3-Butanedithiol | 2,3-Butanedithiol | 2,3-Dimercaptobutane | 3477 | 725 | 4532-64-3 | 122.24 | C4 H10 S2 | - | insoluble in water; miscble in fat | - | 69-70 (28 mm Hg) | IR | 99 | 1.517-1.527 | 0.997 (20°) | 53rd/N | FALSE | [F] gives Assay min 99.9% - rejected by FEMA | Tentative | 309 | 73 | |||||
| 540 | 1,6-Hexanedithiol | 1,6-Hexanedithiol | 1,6-Dimercaptohexane; Hexamethlyene dimercaptan | 3495 | 11486 | 1191-43-1 | 150.30 | C6 H14 S2 | - | insoluble in water; miscible in fat | - | 242-243; 118-119 (15 mm Hg) | IR, NMR | 97% +2% 1,2-dithiacyclo-octane as equilibrium mixture | 1.511-1.514 | 0.983-0.995 | 53rd/N | FALSE | Tentative | 1297 | 330 | ||||||
| 541 | 1,8-Octanedithiol | 1,8-Octanedithiol | 1,8-Dimercaptooctane; Octamethylene dimercaptan | 3514 | 2331 | 1191-62-4 | 178.35 | C8 H18 S2 | - | insoluble in water; miscible in oil | - | 269-270; 193 (100 mm Hg) | IR | 99 (+1% 1,2-dithiacyclodecane as equilibrium mixture) | 1.503-1.504 | 0.962 (d20/4) | 53rd/N | FALSE | Tentative | 2005 | 612 | ||||||
| 542 | 1,9-Nonanedithiol | 1,9-Nonanedithiol | 1,9-Dimercaptononane; Nonamethylene dimercaptan | 3513 | 11558 | 3489-28-9 | 192.38 | C9 H20 S2 | - | insoluble in water; miscible in oils | - | 284 | IR, NMR | 97% +2.1% 1,2-dithiacycloundecane (equil. mix) | 1.500-1.510 | 0.952-0.957 | 53rd/N | FALSE | Tentative | 1873 | 599 | ||||||
| 543 | Trithioacetone | 2,2,4,4,6,6-Hexamethyl-1,3,5-trithiane | 3475 | 2334 | 828-26-2 | 222.42 | C9 H18 S3 | pale yellow liquid or solid | insoluble in water; miscible in oils | - | 78.5 (0.5 mm Hg) | IR, NMR | 97 | 1.537-1.545 | - | 53rd/N,T | TRUE | Original assay of 99% replaced by 97% [FEMA] | SG | OK | 2851 | 778 | |||||
| 544 | 3-Mercapto-3-methyl-1-butanol | 3-Mercapto-3-methyl-1-butanol | 3854 | 34300-94-2 | 120.20 | C5 H12 OS | - | soluble in water at 10 g/l at 20°C, white petrolatum at <100 g/kg at 20°C, acetone and 95% ethanol at 20°C | - | 186 (730 mm Hg) | IR, MS, NMR | - | 1.480-1.490 | 0.989 (20°) | 53rd/N,T | TRUE | * in b.p., replace 97100 Pa with 730 mmHg | A | Tentative | 451 | |||||||
| 545 | 3-Mercaptohexanol | 3-Mercapto-1-hexanol | 3-Thiohexan-1-ol | 3850 | 51755-83-0 | 134.24 | C6 H14 OS | clear liquid | insoluble in water; soluble in and ethanol and heptane | - | 198 | IR, MS, NMR | 99 | 1.479-1.489 | 0.975-0.980 | 53rd/N | FALSE | OK | |||||||||
| 546 | 2-Mercapto-3-butanol | 3-Mercapto-2-butanol | 2-Hydroxy-3-butanethiol; 3-Hydroxy-2-butanethiol | 3502 | 760 | 37887-04-0 | 106.18 | C4 H10 OS | - | insoluble in water; miscible in alcohol and fat | - | 58-60 (10 mm Hg) | IR, NMR | 99 | - | - | 53rd/N,T | TRUE | [F] gives Assay min 99.6% - rejected by FEMA | RI, SG | Tentative | 1684 | 451 | ||||
| 547 | alpha-Methyl-beta-hydroxypropyl alpha-methyl-beta-mercaptopropyl sulfide | 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol | 3509 | 2353 | 54957-02-7 | 194.35 | C8 H18 OS2 | - | insoluble in water; soluble in alcohol; slightly soluble in fat | - | 85-88 (0.4 mm Hg) | IR, NMR | 99 | 1.516-1.526 | 1.040 (d20/4) | 53rd/N | FALSE | replace "slightly soluble in alcohol" with "slightly soluble in fat" [F]. [F] gives Assay min 99.7% - rejected by FEMA | Tentative | 1782 | 515 | ||||||
| 548 | 4-Methoxy-2-methyl-2-butanethiol | 4-Methoxy-2-methyl-2-butanethiol | 3785 | 94087-83-9 | 134.24 | C6 H14 OS | colourless liquid | insoluble in water; soluble in ethanol | - | 59 | IR, MS, NMR | 98 | - | - | 53rd/N,T | TRUE | add "insoluble in water" [F] | RI, SG | Tentative | 458 | |||||||
| 549 | 3-Mercapto-3-methylbutyl formate | 3-Mercapto-3-methylbutyl formate | 3855 | 50746-10-6 | 148.22 | C6 H12 O2 S | colourless liquid | soluble in water at 1000 mg/L, white petrolatum 250 g/kg at 20oC, acetone and 95% ethanol at 20oC | - | 181 | IR, MS, NMR | 95 | 1.462-1.472 | 1.03 | 53rd/N | FALSE | "H1202" in formula should read "H12 O2" | OK | |||||||||
| 550 | 2,5-Dihydroxy-1,4-dithiane | 2,5-Dihydroxy-1,4-dithiane | Mercaptoacetaldehyde dimer; p-Diathane-2,5-diol | 3826 | 40018-26-6 | 152.23 | C4 H8 O2 S2 | white to off-white powder | slightly soluble in water; soluble in alcohol | - | n/a | IR | 97 | n/a | n/a | Melting Pt.: 130° | 53rd/N | FALSE | OK | ||||||||
| 551 | 2-Mercaptopropionic acid | 2-Mercaptopropionic acid | alpha-Mercaptopropanoic acid; Thiolactic acid; 2-Thiolpropionic acid | 3180 | 11790 | 79-42-5 | 106.16 | C3 H6 O2 S | colourless to pale yellow liquid with roasted, meaty odour | miscible in water, alcohol, ether and acetone | 1 ml in 1 ml 95% alcohol | 117 (16 mm Hg) | IR | 98 | 1.479-1.484 | 1.192-1.200 | Melting Pt.: 10° | 53rd/N | FALSE | Note: FCC gives b.p. 117 [at STP] in error | OK | 1996 p522 | 1687 | 755 | |||
| 552 | Ethyl 2-mercaptopropionate | Ethyl 2-mercaptopropionate | Ethyl thiolactate | 3279 | 11469 | 19788-49-9 | 134.19 | C5 H10 O2 S | - | - | - | - | IR | 99 | - | - | 53rd/N,T | TRUE | BP, RI, SG | Tentative | 1006 | 245 | |||||
| 553 | Ethyl 3-mercaptopropionate | Ethyl 3-mercaptopropionate | Ethyl 3-thiopropionate | 3677 | 5466-06-8 | 134.19 | C5 H10 O2 S | clear liquid | - | - | 162 | IR, MS, NMR | 99 | 1.456-1.460 | 1.054 (d20/4) | 53rd/N | FALSE | [F] gives Assay min 99.9% - rejected by FEMA | OK | 1007 | 255 | ||||||
| 554 | 3-Mercaptohexyl acetate | 3-Mercaptohexyl acetate | 3-Thiohexyl acetate, 3-Thiohexyl ethanoate | 3851 | 136954-20-6 | 176.28 | C8 H16 O2 S | clear liquid | insoluble in water; soluble in ethanol and heptane | - | 186 | IR, MS, NMR | 81.7 | 1.462-1.472 | 0.991-0.996 | Also contains min. 8.2% 3-Mercaptohexanol and 9.7% 3-Acetylmercaptohexyl acetate | 53rd/N | FALSE | OK | ||||||||
| 555 | 3-Mercaptohexyl butyrate | 3-Mercaptohexyl butyrate | 3-Thiohexyl butyrate, 3-Thiohexyl butanoate | 3852 | 136954-21-7 | 204.33 | C10 H20 O2 S | clear liquid | insoluble in water; soluble in ethanol and heptane | - | 196 | IR, MS, NMR | 90 | 1.459-1.469 | 0.960-0.965 | 53rd/N | FALSE | OK | |||||||||
| 556 | 3-Mercaptohexyl hexanoate | 3-Mercaptohexyl hexanoate | 3-Mercaptohexyl caproate; 3-Thiohexyl caproate | 3853 | 136954-22-8 | 232.39 | C12 H24 O2 S | clear liquid | insoluble in water; soluble in ethanol, triacetin and heptane | - | 280 | IR, MS, NMR | - | 1.460-1.470 | 0.943-0.948 | 53rd/N,T | TRUE | A | Tentative | ||||||||
| 557 | 1-Mercapto-2-propanone | 1-Mercapto-2-propanone | Mercaptoacetone | 3856 | 24653-75-6 | 90.14 | C3 H6 OS | colourless to pale yellow liquid | soluble in oil and alcohol | - | - | NMR | - | 1.400-1.520 | 0.817-0.847 | 53rd/N,T | TRUE | dimer is listed as JECFA 562. RI range confirmed as correct - reflects FEMA GRASS application | A, BP | Tentative; Range for RI seems very wide and should be confirmed | |||||||
| 558 | 3-Mercapto-2-butanone | 3-Mercapto-2-butanone | 3298 | 11497 | 40789-98-8 | 104.17 | C4 H8 OS | colourless or pale yellow liquid, becomes cloudy after short storage | slightly soluble in water; soluble in alcohol, ether, pyridine and aqueous alkalis | - | 50 (18 mm Hg) | - | 99 | 1.469-1.479 | 1.016 (20°) | 53rd/N,T | TRUE | add "clear liquid, becomes cloudy after short storage" [B]; "soluble in alcohol, ether, pyridine and aqueous alkalis" [F] | ID | Tentative | 1685 | 452 | |||||
| 559 | 2-Keto-4-butanethiol | 4-Mercapto-2-butanone | 3357 | 11498 | 34619-12-0 | 104.17 | C4 H8 OS | - | - | - | 59-60 (15 mm Hg) | - | 99 | - | - | 53rd/N,T | TRUE | ID, RI, SG | Tentative | 1522 | 425 | ||||||
| 560 | 3-Mercapto-2-pentanone | 3-Mercapto-2-pentanone | 3300 | 2327 | 67633-97-0 | 118.19 | C5 H10 OS | colourless liquid | insoluble in water; miscible in alcohol | - | 183; 57 (15 mm Hg) | - | 98 | 1.414-1.424 | 0.988-0.998 | 53rd/N,T | TRUE | ID | Tentative | 1686 | 453 | ||||||
| 561 | p-Mentha-8-thiol-3-one | 8-Mercapto-3-p-menthanone | 8-Mercapato-p-menthane-3-one; Thiomenthone | 3177 | 11789 | 38462-22-5 | 186.31 | C10 H18 OS | colourless to yellow brown liquid | insoluble in water soluble in alcohol | - | 120 (10 mm Hg) | - | 97 | 1.492-1.509 | 0.995-1.010 | 53rd/N,T | TRUE | Oringal RI (1.492-1.497) and SG (density: 1.003-1.006) replaced by FEMA (Note: [B] gives a narrower range 1.4948-1.4951) | ID | Tentative | 1674 | 444 | ||||
| 562 | 2,5-Dimethyl-2,5-dihydroxy-1,4-dithiane | 2,5-Dihydroxy-2,5-dimethyl-1,4-dithiane | 2,5-Dimethyl-2,5-dihdroxy-p-dithiane | 3450 | 2322 | 55704-78-4 | 180.28 | C6 H12 O2 S2 | white crystalline solid | slightly soluble in water; soluble in alcohol | - | n/a | - | 95 | n/a | n/a | Melting Pt.: 80-138° | 53rd/N,T | TRUE | Monomer is listed as JECFA 557. b.p. originally listed as 80-82°; 109-111°; 136-138°; 117° cis; 136° trans. FEMA confirm that 80-138° reflects their GRAS application | ID | Tentative | 853 | 176 | |||
| 563 | Sodium 3-mercapto-oxopropionate | Sodium 3-mercapto-2-oxopropionate | Sodium mercaptopyruvate; Pyruvic acid, 3-mercapto-, sodium salt | 3901 | 10255-67-1 | 142.10 | C3 H3 O3 SNa | white, free-flowing powder | soluble in water at 200 g/l at 20oC, white petrolatum at <100 g/kg at 20oC | - | 467 | IR, NMR | 97.6 | n/a | n/a | Melting Pt.: 183° | 53rd/N | FALSE | Delete acid value ">99% (as acid equivalent)" | OK | |||||||
| 564 | Dimethyl disulfide | Dimethyl disulfide | Methyl disulfide | 3536 | 2175 | 624-92-0 | 94.19 | C2 H6 S2 | colourless to pale yellow liquid with onion-like odour | very slightly soluble in water; soluble in alcohol and oils | - | 109-110; 23 (30 mm Hg); 32 (55 mm Hg) | IR | 97 | 1.522-1.527 | 1.065 (20°) | 53rd/N | FALSE | Add "very slightly soluble in water; soluble in alcohol and oils" [F] b.p.109-110 range confirmed by FEMA - [F/B] give 116-118° | OK | 1755 | 498 | |||||
| 565 | Methyl propyl disulfide | Methyl propyl disulfide | Methyl n-propyl disulfide | 3201 | 585 | 2179-60-4 | 122.24 | C4 H10 S2 | pale yellowish mobile liquid with powerful, penetratating, sulfuraceous-herbaceous, oniony odour | slightly soluble in water; soluble in ethyl alcohol and oil | - | 69-71 (43 mm Hg); 40-41 (9 mm Hg) | - | 95 | 1.508-1.518 | 0.990-0.999 | 53rd/N,T | TRUE | add "soluble in oil" [F]. Original SG 0.980-0.985 replaced by FEMA | ID | Tentative | 1847 | 555 | ||||
| 566 | Propyl disulfide | Dipropyl disulfide | Di-n-propyl disulfide; 1-Propyl disulfide | 3228 | 540 | 629-19-6 | 150.30 | C6 H14 S2 | colourless to pale yellowish liquid with poor tenacity; pungent sulfur-like odour of onion or garlic | insoluble in water; soluble in ethyl alcohol and oil | - | 194-195; 99 (40 mm Hg) | IR | 99 | 1.497-1.498 | 0.950-0.960 | 53rd/N | FALSE | OK | 2344 | 694 | ||||||
| 567 | Diisopropyl disulfide | Di-isopropyl disulfide | Isopropyl disulfide; 2,5-Dimethyl-3,4- dithiahexane; Bis(1-methylethyl)disulfide | 3827 | 1145 | 4253-89-8 | 150.30 | C6 H14 S2 | colourless liquid with a sulfurous, oniony odour | very slightly soluble in water; soluble in alcohols and oils | - | 177.2 | IR | 96 | 1.441-1.451 | 0.843-0.847 | 53rd/N | FALSE | OK | ||||||||
| 568 | Allyl methyl disulfide | Allyl methyl disulfide | Methyl allyl disulfide | 3127 | 11866 | 2179-58-0 | 120.23 | C4 H8 S2 | colourless liquid | - | - | 83-84 (170 mm Hg); 30-33 (20 mm Hg) | - | 90 (+10% dimethyl disulfide and diallyl disulfide) | 1.533- 1.535 | - | 53rd/N,T | TRUE | Add bp 30-33°C at 20 mmHg [F]. ([F] quotes sp.gr=1.5453, but this is probably the RI figure!) | ID, SG | Tentative | 95 | 28 | ||||
| 569 | Methyl 1-propenyl disulfide | Methyl 1-propenyl disulfide | Methyl propenyl disulfide | 3576 | 11712 | 5905-47-5 | 120.23 | C4 H8 S2 | colourless liquid | - | - | 53-98 (14 mm Hg) | - | - | 1.542-1.552 | - | 53rd/N,T | TRUE | FEMA confirm bp range of 53-94° at 14mmHg (as in GRAS application) | ID, A, SG | Tentative; also query b.p. range? | 1844 | 552 | ||||
| 570 | Propenyl propyl disulfide | 1-Propenyl propyl disulfide | Propyl propenyl disulfide | 3227 | 11699 | 5905-46-4 | 148.28 | C6 H12 S2 | colourless liquid with odour of cooked onions | - | - | 78-80 (13 mm Hg) | - | 92 (+8% dipropyl disulfide) | 1.522-1.532 | - | 53rd/N,T | TRUE | add "with odour of cooked onions" | ID, SG | Tentative | 2330 | 687 | ||||
| 571 | Methyl 3-methyl-1-butenyl disulfide | Methyl 3-methyl-1-butenyl disulfide | 3865 | 148.28 | C6 H12 S2 | pale yellow liquid with powerful odour | very slightly soluble in water; soluble in alcohols and oils | - | - | - | 97 | 1.380-1.390 | 0.830-0.835 | 53rd/N,T | TRUE | ID, BP | Tentative | ||||||||||
| 572 | Allyl disulfide | Diallyl disulfide | 2028 | 485 | 2179-57-9 | 146.27 | C6 H10 S2 | pale yellow liquid with odour of garlic; lacrymator | insoluble in water; soluble in common organic solvents | - | 79 (16 mm Hg) | - | 80 | 1.537-1.551 | 0.998-1.015 | 53rd/N,T | TRUE | replace "water and" with "water; soluble in". Original b.p. figures of 198;138-139 deleted / original RI of 1.541-1.551 replaced with 1.537-1.551 [both FEMA]. FEMA confirm that assay min 80% reflects recent data from manufacturers | ID | Tentative. Information on by-products required in view of low assay value | 87 | 23 | |||||
| 573 | 3,5-Dimethyl-1,2,4-trithiolane | 3,5-Dimethyl-1,2,4-trithiolane | 2,5-Dimethyl-1,3,4-trithiolane; 3,5-Dimethyl-1,2,4-trithiacyclopentane | 3541 | 11883 | 23654-92-4 | 152.29 | C4 H8 S3 | - | insoluble in water; soluble in fat | - | 43-45 (0.7 mm Hg) | - | 98 | 1.593-1.603 | - | 53rd/N,T | TRUE | ID, SG | Tentative | 882 | 196 | |||||
| 574 | 3-Methyl-1,2,4-trithiane | 3-Methyl-1,2,4-trithiane | 3-Methyl-1,2,4-trithiacyclohexane | 3718 | 43040-01-3 | 152.29 | C4 H8 S3 | colourless liquid with strong odour | insoluble in water; soluble in fat | - | - | MS | 98 | 1.617-1.627 | 1.276 (d20/4) | 53rd/N,T | TRUE | BP | OK | 1877 | 579 | ||||||
| 575 | Dicyclohexyl disulfide | Dicyclohexyl disulfide | 3448 | 2320 | 2550-40-5 | 230.43 | C12 H22 S2 | - | insoluble in water; slightly soluble in alcohol; soluble in fat | - | - | NMR | - | 1.543-1.553 | - | 53rd/N,T | TRUE | A, BP, SG | Tentative | 811 | 157 | ||||||
| 576 | Methyl phenyl disulfide | Methyl phenyl disulfide | Phenyl methyl disulfide | 3872 | 14173-25-2 | 156.27 | C7 H8 S2 | pale yellow liquid with powerful odour | insoluble in water; soluble in alcohol | - | 62-65 (2 mm Hg) | IR | 97 | 1.610-1.619 | 1.145-1.150 | 53rd/N | FALSE | OK | |||||||||
| 577 | Methyl benzyl disulfide | Benzyl methyl disulfide | Benzyldithiomethane; Methyl benzyl disulfide; Methyl phenylmethyl disulfide | 3504 | 11508 | 699-10-5 | 170.29 | C8 H10 S2 | - | insoluble in water | - | 82-86 (0.8 mm Hg) | IR, NMR | 99 | n/a | 0.840 (d20/4) | Melting Pt.: 61-62° | 53rd/N | FALSE | Assay min value of 99.4% [F/B] rejected by FEMA | OK; delete density value for a solid? | 1723 | 474 | ||||
| 578 | Phenyl disulfide | Diphenyl disulfide | Phenyldithiobenzene | 3225 | 11757 | 882-33-7 | 218.33 | C12 H10 S2 | orthorhombic needles | insoluble in water; soluble in alcohol, ether, carbon disulfide | - | 310; 192 (15 mm Hg) | IR | 98 | n/a | 1.353 (20°) | Melting Pt.: 61-62° | 53rd/N | FALSE | Add "soluble in alcohol, ether, carbon disulfide" [B]. Delete synonym "Biphenyl disulphide" | OK | 2190 | 198 | ||||
| 579 | Benzyl disulfide | Dibenzyl disulfide | BDS; alpha-(Benzyldithio))toluene; 1,4-Diphenyl-1,2,3-dithiobutane; Di(phenylmethyl)disulfide | 3617 | 150-60-7 | 246.39 | C14 H14 S2 | pale yellowish leafy crystals or leaflets with "burnt caramellic" odour | insoluble or slightly soluble in water; soluble in hot alcohol, ether | - | >270 (with decomposition) | IR | - | n/a | n/a | Melting Pt.: 71-74° | 53rd/N,T | TRUE | Add "soluble in hot alcohol, ether" [B]; b.p. ">270 with decomposition" Melting point 71-74° [F] | A | Tentative | 267 | 59 | ||||
| 580 | 2-Methyl-2-(methyldithio)propanal | 2-Methyl-2-(methyldithio)propanal | 2-(Methydithio)isobutyraldehyde | 3866 | 67952-60-7 | 150.27 | C5 H10 OS2 | colourless to pale yellow liquid | very slightly soluble in water;soluble in alcohol and oils | - | 46 (1 mm Hg) | - | 95 | 1.512-1.522 | 1.095-1.100 | 53rd/N,T | TRUE | Formula corrected to C5 H10 O S2 (originally given as ...H14...) | ID | Tentative | |||||||
| 581 | Ethyl 2-(methyldithio)propionate | Ethyl 2-(methyldithio)propionate | 3834 | 23747-43-5 | 180.28 | C6 H12 O2 S2 | colourless to pale yellow liquid | very slightly soluble in water; soluble in alcohols and oils | - | 105 (12 mm Hg) | - | 98 | 1.490-1.500 | 1.090-1.120 | 53rd/N,T | TRUE | ID | Tentative | |||||||||
| 582 | Dimethyl trisulfide | Dimethyl trisulfide | 3275 | 539 | 3658-80-8 | 126.26 | C2 H6 S3 | pale yellow liquid with powerful odour | very slightly soluble in water; soluble in alcohols, propylene glycol and oils | - | 165-170; 41 (6 mm Hg) | - | 97 | 1.595-1.605 | 1.195-1.210 | 53rd/N,T | TRUE | Add "soluble in propylene glycol" , b.p. = 165-170° [F]. Original SG 0.83-1.03 replaced with 1.195-1.210 by FEMA. | ID | Tentative | 881 | 196 | |||||
| 583 | Methyl ethyl trisulfide | Ethyl methyl trisulfide | 2,3,4-Trithiahexane; Ethyl methyl trisulfide | 3861 | 31499-71-5 | 140.28 | C3 H8 S3 | pale yellow liquid with powerful odour | very slightly soluble in water; soluble in alcohol and oils | - | - | - | 97 | 1.510-1.520 | - | 53rd/N,T | TRUE | Synonym "Trithia..." (not "trithio...") | ID, BP, SG | Tentative | |||||||
| 584 | Methyl propyl trisulfide | Methyl propyl trisulfide | 3308 | 586 | 17619-36-2 | 154.30 | C4 H10 S3 | Pale yellow, mobile liquid with powerful, penetrating, warm, herbaceous odour somewhat reminiscent of onion | - | - | 52 (1.2 mm Hg) | - | 45 | 1.558-1.570 | 1.095-1.101 | Also contains min. 25% dipropyl trisulfide, 12% dipropyl disulfide, 14% dimethyl disulfide, 3% methyl propyl sulfide, | 53rd/N,T | TRUE | Add "pale yellow, mobile liquid" [F]; odour should read "powerful..". Original RI 1.5578-1.5678 replaced with 1.558-1.570 [FEMA] | ID | Tentative | 1857 | 558 | ||||
| 585 | Dipropyl trisulfide | Dipropyl trisulfide | 3276 | 726 | 6028-61-1 | 182.36 | C6 H14 S3 | colourless liquid with powerful, diffusive garlic-like odour | almost insoluble in water; soluble in alcohol and oils | - | 98 (4mm Hg); 93 (6 mm Hg); 86-89 (1.5 mm Hg) | - | 99 (including up to 15% dipropyl disulfide) | 1.542-1.590 | 0.952 | 53rd/N,T | TRUE | Add "powerful, diffusive garlic-like odour" and "almost insoluble in water; soluble in alcohol and oils" [F] | ID | Tentative | 889 | 200 | |||||
| 586 | Allyl methyl trisulfide | Allyl methyl trisulfide | Methyl allyl trisulfide | 3253 | 11867 | 34135-85-8 | 152.29 | C4 H8 S3 | - | - | - | 47 (0.8 mm Hg) | - | - | 1.593-1.603 | - | 53rd/N,T | TRUE | ID, A, SG | Tentative | 96 | 28 | |||||
| 587 | Diallyl trisulfide | Diallyl trisulfide | Allyl trisulfide | 3265 | 486 | 2050-87-5 | 178.33 | C6 H10 S3 | yellow liquid with disagreeable odour | insoluble in water and alcohol; miscible with ether | - | 112-120 (16 mm Hg) 95-97 (5 mm Hg); 70 (1.0 mm Hg) | - | 35 | 1.600-1.620 | 1.135-1.170 | 53rd/N,T | TRUE | Original RI 1.59-1.60 replaced with 1.600-1.620 [FEMA]. [F] gives SG = 1.0845 at 15°. Omit 4th b.p. value (66°@0.8 mmHg). Assay min and SG confirmed by FEMA as reflecting recent data from manufacturers | ID | Tentative. Identity is uncertain, given low assay value (35%) | 803 | 154 | ||||
| 588 | Diallyl polysulfide | Mixture of diallyl di-, tri-, tetra-, and pentasulfides | 2-Propenyl polysulfides | 3533 | 11912 | 72869-75-1 | C6 H10 Sx (x=2-5) | pale yellow liquid with strong garlic-like odour | insoluble in water; slightly soluble in alcohol; miscible in oil | - | 68 (15 mm Hg) | IR, NMR | - | 1.643-1.653 | 1.220 (20°) | allyl disulfides 2-10%; allyl trisulfides 20-30%; allyl tetrasulfides 30-40%; allyl pentasulfides 30-40% | 53rd/N,T | TRUE | Note: this is a mixture of defined compounds. FEMA confirm that assay ranges reflect those in GRAS application (with no value for the sum of the 4 components) | A | Tentative. Further information on composition is required; e.g. minimum assay value for the sum of the 4 allyl sulfides - the lower limits of the individual ranges add to only 82% | 802 | 154 | ||||
| 589 | 2-Oxobutyric acid | 2-Oxobutyric acid | alpha-Ketobutyric acid | 3723 | 600-18-0 | 102.09 | C4 H6 O3 | - | soluble in water and alcohol | - | 80-82 (16 mm Hg) | - | - | n/a | 1.200 (d20/4) | Melting Pt.: 31-32° | 53rd/N,T | TRUE | RI range (1.397-1.407) deted by FEMA - this is a solid | ID, A | Tentative; OK to retain density value for a solid? | 1522 | 631 | ||||
| 590 | Methyl 2-hydroxy-4-methylpentanoate | Methyl 2-hydroxy-4-methylvalerate | Methyl 2-hydroxyisocaproate | 3706 | 40348-72-9 | 146.19 | C7 H14 O3 | colourless liquid with sweet, fruity, musty odour | slightly soluble in water; soluble in fat | - | 72 (10 mm Hg) | IR, MS, NMR | 99 | 1.425-1.435 | - | 53rd/N,T | TRUE | SG | OK | 1782 | 514 | ||||||
| 591 | Methyl 2-oxo-3-methylpentanoate | Methyl 2-oxo-3-methylvalerate | Methyl 2-keto-3-methylvalerate; Methyl 3-methyl-2-oxovalerate | 3713 | 3682-42-6 | 144.17 | C7 H12 O3 | liquid | slightly soluble in water; soluble in fat | - | - | IR, MS, NMR | 99 | 1.416-1.426 | - | 53rd/N,T | TRUE | BP, SG | OK | 1817 | 537 | ||||||
| 592 | Citronelloxyacetaldehyde | 6,10-Dimethyl-3-oxa-9-undecenal | 6,10-Dimethyl-3-oxa-9-undecenal | 2310 | 2012 | 7492-67-3 | 198.31 | C12 H22 O2 | colourless viscous liquid with strong floral odour | insoluble in water; soluble in alcohol | - | 239; 130 (12 mm Hg) | - | 83 | 1.461-1.471 | 0.922 (20°) | 53rd/N,T | TRUE | Low assay min confirmed by FEMA as reflecting GRAS application | ID | Tentative. Information on by-products required in view of low assay value | 623 | 127 | ||||
| 593 | 3-Oxobutanal dimethyl acetal | 4,4-Dimethoxy-2-butanone | Acetylaldehyde dimethylacetal; 3-Ketobutyraldehyde dimethyl acetal | 3381 | 10029 | 5436-21-5 | 132.16 | C6 H12 O3 | - | - | - | 178 | IR, NMR | 96 | 1.414-1.424 | 0.993-0.998 | 53rd/N | FALSE | Tentative | 2074 | 630 | ||||||
| 594 | Ethyl 3-Hydroxybutyrate | Ethyl 3-hydroxybutyrate | Ethyl 3-hydroxybutanoate | 3428 | 10596 | 5405-41-4 | 132.16 | C6 H12 O3 | colourless viscous liquid with fruity grape green odour | 100 g in 100 ml water at 23°C | - | 170; 67 (4 mm Hg) | - | 99 | 1.416-1.424 | 1.010-1.017 | 53rd/N,T | TRUE | ID | Tentative | 994 | 238 | |||||
| 595 | Ethyl acetoacetate | Ethyl 3-oxobutyrate | Acetoacetic ester; Ethyl acetylacetate; Ethyl 3-ketobuyrate; Ethyl 3-oxobutanoate | 2415 | 240 | 141-97-9 | 130.14 | C6 H10 O3 | clear, colourless to yellow mobile liquid; fruity taste; fruity, sweet, and rum-like odour | miscible in alcohol, ether, ethyl acetate, 1 ml in 12 ml water | - | 181 | IR | 97.5 | 5.0 | 1.418-1.421 | 1.022-1.027 | 53rd/N | FALSE | OK | 1997 p72 | 942 | 214 | ||||
| 596 | Butyl acetoacetate | Butyl 3-oxobutyrate | Butyl 3-ketobutanoate; Butyl beta-ketobutanoate; Butyl beta-ketobutyrate; Butyl 3- oxobutanoate | 2176 | 241 | 591-60-6 | 158.20 | C8 H14 O3 | colourless liquid; fruity taste; sweet, brandy-like odour of fermented fruit | insoluble in water; soluble in alcohol and oil | - | 205;100-103 (16 mm Hg) | - | - | 1.425-1.435 | 0.976 | 53rd/N,T | TRUE | Synonym: replace "B-" with "beta-" | ID, A | Tentative | 318 | 77 | ||||
| 597 | Isobutyl acetoacetate | 2-Methylpropyl 3-oxobutyrate | iso-Butyl acetoacetate; iso-Butyl beta-ketobutyrate; iso-Butyl 3-oxobutanoate; Isobutyl beta-ketobutyrate; Isobutyl 3-oxobutanoate | 2177 | 242 | 7779-75-1 | 158.20 | C8 H14 O3 | colourless liquid; fruity taste; sweet, fruity odour of brandy | insoluble in water; soluble in alcohol and oil | - | 196; 84.5 (11 mm Hg) | - | - | 1.422-1.432 | 0.970 | 53rd/N,T | TRUE | ID, A | Tentative | 1442 | 387 | |||||
| 598 | Isoamyl acetoacetate | 3-Methylbutyl 3-oxobutyrate | iso-Amyl acetoacetate; iso-Amyl beta-ketobutyrate; iso-Amyl 3-oxobutanoate; Isobutyl beta-ketobutyrate; Isobutyl 3-oxobutanoate | 3551 | 227 | 2308-18-1 | 172.23 | C9 H16 O3 | colourless liquid; ethereal, fruity, somewhat herbaceous, winey, fermented apple-like odour | insoluble in water; soluble in alcohol | - | 222-224 | - | - | - | 0.954 (10°) | 53rd/N,T | TRUE | ID, A, RI | Tentative | 1418 | 375 | |||||
| 599 | Geranyl acetoacetate | 3,7-Dimethylocta-2(trans),6-dienyl 3-oxobutyrate | trans-3,7-Dimethyl-2,6-octadien-1-yl acetoacetate; Geranyl beta-ketobutyrate; Geranyl 3-oxobutanoate | 2510 | 243 | 10032-00-5 | 238.32 | C14 H22 O3 | colourless to pale yellow oily liquid with sweet, fruity, winey, fermented apple-like odour | insoluble in water; soluble in alcohol and oil | 1 ml in 1 ml 95% alcohol | 127-129 (22 mm Hg) | - | 97 | 1.426-1.433 | 0.958-0.966 | 53rd/N,T | TRUE | add B.P. 127-129 @ 22 mm Hg [F] | ID | Tentative | 1188 | 295 | ||||
| 600 | Methyl 3-hydroxyhexanoate | Methyl 3-hydroxyhexanoate | Methyl 3-hdroxycaproate; Methyl beta-hydroxycaproate; Methyl beta-hydroxyhexanoate | 3508 | 10812 | 21188-58-9 | 146.19 | C7 H14 O3 | colourless to pale yellow liquid | insoluble in water and fat | - | - | IR | 95 | 1.410-1.440 | 0.994-1.010 | 53rd/N,T | TRUE | BP | OK | 1781 | 514 | |||||
| 601 | Ethyl 3-hydroxyhexanoate | Ethyl 3-hydroxyhexanoate | Ethyl 3-hydroxycaproate | 3545 | 11764 | 2305-25-1 | 160.21 | C8 H16 O3 | colourless to pale yellow liquid with fruity odour | insoluble in water and oils | - | 101-102 (14 mm Hg); 85-90 (10 mm Hg); 62 (0.7 mm Hg) | IR, NMR | 95 | 1.0 | 1.424-1.433 | 0.967-0.976 | 53rd/N | FALSE | OK | 996 | 241 | |||||
| 602 | Ethyl 3-oxohexanoate | Ethyl 3-oxohexanoate | Ethyl beta-ketohexanoate | 3683 | 3249-68-1 | 158.20 | C8 H14 O3 | colourless liquid with fruity, slightly fatty odour | slightly soluble in water; soluble in fat | - | 90 (10 mm Hg); 104 (22 mm Hg) | IR, NMR | 96 (+ 2-3% ethyl 2-acetyl-3-oxohexanoate) | 1.430-1.436 | 1.000 | 53rd/N | FALSE | Synonym: replace "B-" with "beta-" | OK | 1029 | 261 | ||||||
| 603 | Ethyl 2,4-dioxohexanoate | Ethyl 2,4-dioxohexanoate | Ethyl 2,4-diketocaproate | 3278 | 11903 | 13246-52-1 | 172.18 | C8 H12 O4 | - | - | - | 100-105 (6 mm Hg) | - | 98 | - | - | 53rd/N,T | TRUE | ID, RI, SG | Tentative | 969 | 229 | |||||
| 604 | 3-(Hydroxymethyl)-2-heptanone | 3-(Hydroxymethyl)-2-heptanone | 2-Acetyl-1-hexanol; Methylol methyl amyl ketone | 2804 | 592 | 65405-68-7 | 144.21 | C8 H16 O2 | colourless liquid with powerful, herbaceous, fruity, mildly spicy odour | slightly soluble in water; soluble in alcohol | - | 94.6 (8-9 mm Hg) | - | - | - | - | 53rd/N,T | TRUE | ID, A, RI, SG | Tentative | 2015 | 616 | |||||
| 605 | 1,3-Nonanediol acetate (mixed esters) | Mixture of 3-Acetoxynonyl acetate, 3-Hydroxynonyl acetate and 1-(2-Hydroxyethyl)heptyl acetate | Diasmol; 3-Hexyl-1,3-propanediol acetate, mixed esters; Nonane diacetate | 2783 | 2075 | 1322-17-4 | C11 H22 O3 | colourless to pale yellow, slightly oily liquid with floral odour similar to jasmine | slightly soluble in water; soluble in alcohol and oils | 1 ml in 1 ml 95% alcohol | - | - | 70 | 1.0 | 1.441-1.453 | 0.964-0.978 | 53rd/N,T | TRUE | Note: this is a mixture of defined chemicals. The monoacetate is CAS 1322-17-4; diacetate is CAS 63270-14-4. The mixture apparently has no CAS number | ID, BP | Tentative. Information required on the basis for the 70% assay value and on by-products | 1872 | 598 | ||||
| 606 | Levulinic acid | 4-Oxovaleric acid | 3-Acetylpropionic acid; beta-Acetylpropionic acid; 3-Ketobutane-1-carboxylic acid; gamma-Ketovaleric acid; Laevulic acid; Laevulinic acid; 4-Oxopentanoic acid; gamma-Oxopentanoic acid; 4-Oxovaleric acid; gamma-Oxovaleric acid | 2627 | 23 | 123-76-2 | 116.12 | C5 H8 O3 | yellow to brown liquid which may congeal; with mild caramellic odour | soluble in water, alcohol, and oil | 1 ml in 1 ml 95% alcohol | 245 | IR | 97 | 1.440-1.445 | 1.136-1.142 | Solidification Pt.: min. 27° | 53rd/N | FALSE | OK | 1996 p518 | 1570 | 429 | ||||
| 607 | Ethyl levulinate | Ethyl 4-oxovalerate | Ethyl acetylpropanoate; Ethyl gamma-ketovalerate; Ethyl laevulate; Ethyl 4-oxopentanoate | 2442 | 373 | 539-88-8 | 144.17 | C7 H12 O3 | colourless to pale yellow liquid with apple odour | soluble in water and alcohol | 1 ml in 1 ml 95% alcohol | 93-94 (18 mm Hg); 105 (24 mm Hg) | IR | 98 | 2.0 | 1.420-1.425 | 1.009-1.014 | 53rd/N | FALSE | OK | 1996 p492 | 1004 | 244 | ||||
| 608 | Butyl levulinate | Butyl 4-oxovalerate | n-Butyl acetopropionate; n-Butyl gamma-ketovalerate; n-Butyl levulinate | 2207 | 374 | 2052-15-5 | 172.23 | C9 H16 O3 | colourless or straw-colored liquid; sweet and slightly pungent caramellic odour with fruity undertones; mild sweet caramellic-herbaceous taste; bitter taste | slightly soluble in water; soluble in oil and alcohol | - | 238 | IR | 97 | 1.423-1.433 | 0.967-0.977 | 53rd/N | FALSE | OK | 3419 | 92 | ||||||
| 609 | 1,4-Nonanediol diacetate | 1,4-Nonanediol diacetate | 3579 | 11927 | 67715-81-5 | 244.33 | C13 H24 O4 | - | - | - | - | - | - | - | 0.970 | 53rd/N,T | TRUE | ID, A, BP, RI | Tentative | 1973 | 599 | ||||||
| 610 | Hydroxycitronellol | 2,6-Dimethyl-2,8-octanediol | Citronellol hydrate | 2586 | 559 | 107-74-4 | 174.29 | C10 H22 O2 | colourless very viscous liquid; mild sweet odour | slightly soluble in water; soluble in alcohol and oils | 1 ml in 1 ml 60% alcohol | 263; 156 (15 mm Hg) | - | - | 1.455-1.460 | 0.922-0.930 | Aldehyde content max.10% (as hydroxycitronellal) | 53rd/N,T | TRUE | Add "1ml in 1ml 60% alcohol" and "Aldehyde content max. 10% (as hydroxycitronellal)" [F]. Delete text in min assay field | ID, A | Tentative | 1365 | 360 | |||
| 611 | Hydroxycitronellal | 7-Hydroxy-3,7-dimethyloctanal | Citronellaldehyde; 7-Hydroxy-3,7-dimethyloctanal; Oxdihydrocitronellal | 2583 | 100 | 107-75-5 | 172.27 | C10 H20 O2 | colourless liquid with sweet floral lily-like odour | slightly soluble in water; soluble in alcohol, propylene glycol, and oils; insoluble in glycerol | 1 ml in 1 ml 50% alcohol | 241; 94-96 (1 mm Hg) | IR | 95 | 5.0 | 1.447-1.450 | 0.918-0.923 | 53rd/N | FALSE | OK | 1996 p508 | 1362 | 358 | ||||
| 612 | Hydroxycitronellal dimethyl acetal | 8,8-Dimethoxy-2,6-dimethyl-2-octanol | 1,1-Dimethoxy-3,7-dimethyl-7-octanol | 2585 | 45 | 141-92-4 | 218.34 | C12 H26 O3 | colourless, slightly oily liquid with delicate green floral taste and floral odour | insoluble in water and glycerol; slightly soluble in alcohol; soluble in oils | 1 ml in 2 ml 50% alcohol | 252 | IR | 95 | 1.0 | 1.441-1.444 | 0.925-0.930 | Aldehyde content max. 3% (as hydroxycitronellal) | 53rd/N | FALSE | OK | 1996 p508 | 1364 | 359 | |||
| 613 | Hydroxycitronellal diethyl acetal | 8,8-Diethoxy-2,6-dimethyl-2-octanol | 1,1-Diethoxy-3,7-dimethyl-7-octanol | 2584 | 44 | 7779-94-4 | 246.39 | C14 H30 O3 | colourless slightly oily liquid; delicate green floral taste | insoluble in water; soluble in alcohol and oil | - | 260; 135 (3 mm Hg) | - | 90 | 1.435-1.440 | 0.898-0.920 | 53rd/N,T | TRUE | Synonyms: "octanal" should read "octanol". Low assay value and wide SG range confirmed by FEMA (taken from GRAS application) | ID | Tentative. Information on by-products required in view of low assay value. Need to check specific gravity range | 1363 | 359 | ||||
| 614 | Diethyl malonate | Diethyl propanedioate | Ethyl malonate; Ethyl methanedicarboxylate; Ethyl propanedioate; Malonic ester | 2375 | 2106 | 105-53-3 | 160.17 | C7 H12 O4 | colourless liquid with slightly fruity odour | soluble in most fixed oils and propylene glycol; slightly soluble in alcohol and water; insoluble in glycine and mineral oil | 1 ml in 1.5 ml 60% alcohol | 199-200 | IR | 98 | 1.0 | 1.413-1.416 | 1.053-1.056 | 53rd/N | FALSE | Synonyms: "... malonic ester" | OK | 1996 p478 | 818 | 158 | |||
| 615 | Butyl ethyl malonate | Butyl ethyl propanedioate | Ethyl butyl malonate | 2195 | 384 | 17373-84-1 | 188.22 | C9 H16 O4 | - | - | - | 222 | - | - | 1.026-1.036 | - | 53rd/N,T | TRUE | ID, A, SG | Tentative | 338 | 84 | |||||
| 616 | Dimethyl succinate | Dimethyl butanedioate | Dimethyl butanedioate; Methyl butandioate; Methyl succinate | 2396 | 439 | 106-65-0 | 146.14 | C6 H10 O4 | colourless to pale yellow liquid, solidifying in the cold with pleasant ethereal-winey, slightly fruity odour | slightly soluble to soluble in water; slightly soluble in alcohol; miscible in oils | 1 ml in 1 ml 95% alcohol | 195-196 | IR | 98 | 1.0 | 1.418-1.421 | 1.114-1.118 | 53rd/N | FALSE | OK | 1996 p482 | 878 | 193 | ||||
| 617 | Diethyl succinate | Diethyl butanedioate | Diethyl butanedioate; Diethyl ethanedicarboxylate; Ethyl succinate | 2377 | 438 | 123-25-1 | 174.20 | C8 H14 O4 | colourless mobile liquid with faint pleasant odour | 1 ml in 50 ml water; miscible in alcohol, ether, oils | - | 216-218 | IR | 99 | 2.0 | 1.419-1.423 | 1.031-1.041 | Diethyl maleate: max. 0.03%; Water: max. 0.05% | 53rd/N | FALSE | OK | 1997 p68 | 822 | 160 | |||
| 618 | Fumaric acid | 2(trans)-Butenedioic acid | Allomaleic acid; Boletic acid; (E)-Butenedioic acid; (E)-1,2-Ethylenedicarboxylic acid | 2488 | 25 | 110-17-8 | 116.07 | C4 H4 O4 | white odourless granules or leafy crystals; virtually odourless with tart acid taste | insoluble to slightly soluble in water; soluble in alcohol; slightly soluble in oils. | - | n/a | - | 99.5 | n/a | n/a | Heavy Metals: max. 10 ppm; Maleic acid: max 0.1%; Water: max. 0.5%; Residue on Ignition: max. 0.1%; sublimes at 200° | 53rd/R,T | TRUE | Delete assay max; Add "sublimes at 200°" [F] | ID | Tentative; Delete some/most of "other requirements"? | 1996 p164 | 1129 | 282 | ||
| 619 | (-)-Malic acid | 2-Hydroxybutanedioic acid | 2-Hydroxybutanedioic acid; Hydroxysuccinic acid | 2655 | 17 | 97-67-6 | 134.09 | C4 H6 O5 | white crystalline powder, granules, or needles; acid taste; odourless or having a very faint caramellic acrid odour and a tart aciduous taste | soluble in water and alcohol; 1 gm in 0.8 ml water | 1 g in 1.4 ml alcohol | n/a | - | 99 | n/a | n/a | Fumaric Acid: max. 1.0%; Heavy Metals: max 10 ppm; Maleic acid: max. 0.05%; Residue on Ignition: max 0.1 %; Specific Rotation: -0.23° at 25°; Water Insoluble Matter: max. 0.1% | 53rd/R,T | TRUE | Delete assay max. FEMA proposed CAS 6915-15-7 (as in current JECFA spec), but this refers to "isomer unsepcified" rather than the l-isomer. Other CAS numbers are: 617-48-1 (DL-malic acid) and 636-61-3 (D-malic acid) | ID, MP | Tentative; Delete some/most of "other requirements"? | 1996 p237 (DL-) | 1637 | 439 | ||
| 620 | Diethyl malate | Diethyl 2-hydroxybutanedioate | Diethyl 2-hydroxybutanedioate; Diethyl hydroxysuccinate; Ethyl malate; dl-Ethyl malate | 2374 | 382 | 7554-12-3 | 190.20 | C8 H14 O5 | colourless liquid; mild, winey-fruity odour with pleasant herbaceous undertone | soluble in water; miscible in alcohol and oil | - | 254; 91-92 (1 mm Hg) | - | 99 | 1.436-1.446 | 1.120-1.128 | 53rd/N,T | TRUE | CAS 626-11-9, synonyms "Ethyl malate; dl-Ethyl malate" deleted by FEMA | ID | Tentative | 817 | 158 | ||||
| 621 | Tartaric acid (+)-, (-)-, (+/-)-, meso- | 2,3-Dihydroxybutanedioic acid | 2,3-Dihydroxybutanedioic acid; alpha,beta-Dihydroxysuccinic acid | 3044 | 18 | 87-69-4 | 150.09 | C4 H6 O6 | colourless or translucent crystals, or a white, fine to granular crystaline powder which is odourless with an acid taste | soluble in water and alcohol; 1 gm in 0.8 ml water | 1 g in 3 ml 95% alcohol | n/a | IR | 99.7 | n/a | n/a | Melting Pt.: 170°; Heavy Metals: max. 10 ppm: Loss on Drying: max. 0.5%; Oxalate: passes test; Residue on Ignition: max. 0.5%; Specific Rotation for (+)-isomer: +12.0 to +13.0° at 25°; Sulfate: passes test | 53rd/R | FALSE | FEMA report that (+)-tartaric acid is "the major component". The current JECFA spec gives CAS No 87-69-4, and this is used here in place of FEMA's suggested 133-37-9. Both are valid CAS numbers for (+)-tartaric acid. | OK; Delete some/most of "other requirements"? | 1996 p407 (L-) | 2732 | 733 | |||
| 622 | Diethyl tartrate | Diethyl 2,3-dihydroxybutanedioate | Diethyl 2,3-dihydroxybutanediaote; Diethyl 2,3-dihydroxysuccinate; Ethyl tartrate | 2378 | 440 | 87-91-2 | 206.19 | C8 H14 O6 | colourless viscous liquid with very faint winey odour | slightly soluble to insoluble in water; miscible in oil and alcohol | - | 280-281; 153 (12 mm Hg) | IR | 98 | 1.446-1.448 | 1.004-1.204 | Melting Pt.: 151.5-154° | 53rd/N | FALSE | OK | 823 | 161 | |||||
| 623 | Adipic acid | Hexanedioic acid | 1,4-Butanedicarboxylic acid; Hexanedioic acid | 2011 | 26 | 124-04-9 | 146.14 | C6 H10 O4 | white crystals or crystalline powder; practically odourless; aqueous phase has a pleasant sour taste | slightly soluble in water; soluble in alcohol and acetone | - | n/a | IR | 99.6 | n/a | n/a | Heavy Metals: max. 10 ppm; Melting Range: 151.5 to 154°; Residue on Ignition: max. 0.002%; Water: max. 0.2% | 53rd/R | FALSE | Delete assay max | OK; Delete some/most of "other requirements"? | 1996 p16 | 49 | 17 | |||
| 624 | Diethyl sebacate | Diethyl decanedioate | Diethyl decanedioate; Diethyl 1,8-octanedicarboxylate; Ethyl decanedioate; Ethyl sebacate | 2376 | 623 | 110-40-7 | 258.36 | C14 H26 O4 | colourless to yellow liquid with faint but pleasant winey-fruity odour resembling that of quince and melon | insoluble in water; miscible in alcohol, ether, other organic solvents, most fixed oils | - | 302 | IR | 98 | 1.0 | 1.435-1.438 | 0.960-0.965 | 53rd/N | FALSE | Synonym ...sebacate (not sebecate). Solubility "miscible..." | OK | 1996 p478 | 821 | 160 | |||
| 625 | Dibutyl sebacate | Dibutyl decanedioate | Butyl sebacate; n-Butyl sebacate; Dibutyl decanedioate; Dibutyl 1,8-octanedicarboxylate | 2373 | 622 | 109-43-3 | 314.47 | C18 H34 O4 | colourless to oily liquid; fruity but very mild odour with a very faint fruity oily taste | insoluble in water; soluble in alcohol; miscible in oil | - | 345-349; 211-212 (11 mm Hg) | IR | 93 | 1.443 (15°) | 0.869 (20°); 0.941 (15°) | 53rd/N | FALSE | Tentative pending information on by-products in view of low assay value (or is assay min 93% acceptable? If so, spec is OK) | 809 | 156 | ||||||
| 626 | Ethylene brassylate | 1,4-Dioxacycloheptadecan-5,17-dione | Cyclo-1,13-ethylenedioxytridecan-1,13-dione; Tridecanedioic acid cyclic ethylene glycol diester | 3543 | 10571 | 105-95-3 | 270.37 | C15 H26 O4 | colourless to pale yellow liquid with musk-like odour | insoluble in water; soluble in alcohol | 1 ml in 1 ml alcohol | 138-142 (1 mm Hg) | IR, NMR | 97 | 1.0 | 1.468-1.473 | 1.040-1.045 | Congealing pt. 0-7° | 53rd/N | FALSE | Synonym ... dioxytri..."; Add congealing pt 0-7°C [F] | OK | 1996 p488 | 954 | 220 | ||
| 627 | Aconitic acid | 1,2,3-Propenetricarboxylic acid | Achelleic acid; 2-Carboxy glutaconic acid; Citridic acid; Equisetic acid; 1-Propene-1,2,3-tricarboxylic acid; 1,2,3-Propenetricarboxylic acid | 2010 | 33 | 499-12-7 | 174.11 | C6 H6 O6 | colourless or yellow crystals, leaves, or plates; pleasant winey acid taste; almost odourless | soluble in water and alcohol | - | n/a | - | 98 (on anhydrous basis) | n/a | n/a | Heavy Metals: max. 10 ppm; Oxalate: passes test; Readily Carbonizable Substances: passes test; Residue on Ignition: max 0.1%; Tridodecylamine: max. 0.1 mg/kg; UV Absorbance: 0.25 AU @ 280-289 nm, 0.20 AU @ 290-299 nm, 0.13 AU @ 300-359 nm. m.p.194-195° | 53rd/N,T | TRUE | Delete assay max. Add m.p. 194-195 with decomposition [F] | ID | Tentative; Delete some/most of "other requirements"? | 1996 p15 | 38 | 16 | ||
| 628 | Ethyl aconitate (mixed esters) | Mixture of mono- di- and tri-ethyl propene-1,2,3-tricarboxylate | Ethyl 2-carboxyglutaconate; Ethyl 1-propene-1,2,3-tricarboxylate | 2417 | 11845 | C8 H14 O6 | colourless, oily liquid with sweet, fruity, winey odour and taste | slightly soluble in water; soluble in alcohol | - | 260; 172 (18 mm Hg) | - | - | 1.457 (14.5°) | 1.096 | 53rd/N,T | TRUE | Note: this is a mixture of defined chemicals. Delete secondary SG value (1.06 at 20°C). Monoester is CAS 1321-30-8; triester is CAS 5349-99-5. Apparently there is no CAS number for the mixture | ID, A | Tentative. Further information on composition is required | 944 | 215 | ||||||
| 629 | Triethyl citrate | Triethyl 2-hydroxy-1,2,3-propanetricarboxylate | Ethyl citrate; Triethyl 2-hydroxy-1,2,3-propane- tricarboxylate | 3083 | 11762 | 77-93-0 | 276.29 | C12 H20 O7 | practically colourless, oily liquid; bitter taste; little odour | slightly soluble in water; miscible with alcohol and ether | - | - | IR | 99 | 1.440-1.444 | 1.138-1.139 | Acidity: max 0.02% as citric acid; Heavy Metals; max. 10 ppm; Water: max. 0.25% | 53rd/R,T | TRUE | Delete assay max, secondary RI value (1.439-1.443 at 25°) | BP | OK; Delete some/most of "other requirements"? | 1996 p426 | 2832 | 766 | ||
| 630 | Tributyl acetylcitrate | Tributyl 2-acetoxy-1,2,3-propanetricarboxylate | Acetyl tributyl citrate | 3080 | 77-90-7 | 402.48 | C20 H34 O8 | colourless, slightly viscous liquid with very faint sweet herbaceous odour | insoluble in water; soulble in alcohol; miscible in oil | - | 172-174 (1 mm Hg) | IR | 99 | 0.02% | - | 1.140; 1.045-1.055 | 53rd/N,T | TRUE | RI | OK | 2825 | 764 | |||||
| 631 | 3-Methyl-2-oxobutanoic acid | 3-Methyl-2-oxobutyric acid | Butanoic acid, 3-methyl-2-oxo-; 3-Methyl-2-oxobutanoic acid; 2-Oxoisovaleric acid; dimethylpyruvic acid | 3869 | 759-05-7 | 116.10 | C5 H8 O3 | pale yellow liquid | soluble in water at >1000 g/l at 20°C and white petrolatum <100 g/kg at 20°C | - | 251 | MS, NMR | 97 | 1.436-1.446 | 1.115-1.120 | Melting Pt.: 17° | 53rd/N | FALSE | OK | ||||||||
| 631.1 | 3-Methyl-2-oxobutanoic acid, sodium salt | Sodium 3-methyl-2-oxobutyrate | Sodium, alpha-ketoisovalerate; Butanoic acid, 3-methyl-2-oxo-, sodium salt; Sodium 3-methyl-2-oxobutanoate | 3869 | 3715-29-6 | 138.10 | C5 H7 O3 Na | - | - | - | n/a | - | - | n/a | n/a | 53rd/N,T | TRUE | ID, A | Tentative | ||||||||
| 632 | 3-Methyl-2-oxopentanoic acid | 3-Methyl-2-oxovaleric acid | 3-Methyl-2-oxovaleric acid; Methyl ethyl pyruvic acid | 3870 | 1460-34-0 | 130.10 | C6 H10 O3 | white crystalline powder | soluble in water >1000 g/l at 20°C and white petrolatum < 100 g/kg at 20°C | - | 233 | IR, MS, NMR | 99 | n/a | n/a | Melting Pt.: 41.5° | 53rd/N | FALSE | OK | ||||||||
| 632.1 | 3-Methyl-2-oxopentanoic acid, sodium salt | Sodium 3-methyl-2-oxovalerate | Valeric acid, 3-methyl-2-oxo-, sodium salt | 3870 | 3715-31-9 | 152.10 | C6 H9 O3 Na | - | - | - | n/a | - | - | n/a | n/a | 53rd/N,T | TRUE | ID, A | Tentative | ||||||||
| 633 | 4-Methyl-2-oxopentanoic acid | 4-Methyl-2-oxovaleric acid | 4-Methyl-2-oxovaleric acid; Isopropyl pyruvic acid | 3871 | 816-66-0 | 130.10 | C6 H10 O3 | pale yellow liquid | soluble in water at >1000 g/l at 20°C and petrolatum at <100 g/kg at 20°C | - | 251 | MS, NMR | 99 | 1.432-1.442 | 1.053-1.058 | 53rd/N | FALSE | OK | |||||||||
| 633.1 | 4-Methyl-2-oxopentanoic acid, sodium salt | Sodium 4-methyl-2-oxovalerate | Valeric acid, 4-methyl-2-oxo, sodium salt; Sodium 4-methyl-2-ketopentanoate; Sodium 4-methyl-2-oxopentanoate | 3871 | 4502-00-5 | 152.10 | C6 H9 O3 Na | - | - | - | n/a | - | - | n/a | n/a | 53rd/N,T | TRUE | ID, A | Tentative | ||||||||
| 634 | 2-Oxopentanedioic acid | 2-Oxopentanedioic acid | Pentanedioic acid, 2-oxo-; 2-Oxopentanedioic acid; 2-Oxoglutaric acid; 2-Ketoglutaric acid; alpha-Ketoglutaric acid | 3891 | 328-50-7 | 146.10 | C5 H6 O5 | white to pale yellow crystalline powder | soluble in water at >1000 g/l at 20°C and petrolatum at <100 g/kg at 20°C | - | 323 | IR, MS, NMR | 99 | n/a | n/a | Melting Pt.: 115.3° | 53rd/N | FALSE | OK | ||||||||
| 635 | 3-Hydroxy-2-oxopropionic acid | 3-Hydroxy-2-oxopropionic acid | 3843 | 1113-60-6 | 104.06 | C3 H4 O4 | white crystalline powder | soluble in water at 50 g/l at 20°C and white petrolatum at <100 g/kg at 20°C | - | 257 | IR, NMR | 99 | n/a | n/a | Melting Pt.: 82.4° | 53rd/N | FALSE | M.W should be 104.06 | OK |