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| IUPAC name : | 3-methylsulfanyldisulfanylprop-1-ene |
| InChI : | InChI=1/C4H8S3/c1-3-4-6-7-5-2/h3H,1,4H2,2H3 |
| InChIKey : | JGMPRNFEEAJLAJ-UHFFFAOYAJ |
| SMILES : | CSSSCC=C |
| cas number : | 34135-85-8 |
| (EINECS) number : | 251-843-8 |
| fema number : | 3253 |
| coe number : | 11867 |
| jecfa number : | 586 |
| fl. number : | 12.045 |
| molar refractivity : | 44.29 ± 0.3 cm3 |
| parachor : | 332.2 ± 4.0 cm3 |
| index of refraction : | 1.588 ± 0.02 |
| surface tension : | 40.6 ± 3.0 dyne/cm |
| density : | 1.157 ± 0.06 g/cm3 |
| polarizability : | 17.56 ± 0.5 10-24cm3 |
| XlogP : | 2.20 |
| XlogP3-AA : | 2.00 |
| molecular weight : | 152.3013200 (IUPAC) |
| formula : | C4 H8 S3 |
| NMR Predictor : | Predict |
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| IUPAC name : | methylsulfanyldisulfanylmethane |
| InChI : | InChI=1/C2H6S3/c1-3-5-4-2/h1-2H3 |
| InChIKey : | YWHLKYXPLRWGSE-UHFFFAOYAF |
| SMILES : | CSSSC |
| cas number : | 3658-80-8 |
| % from : | 10.00% |
| (EINECS) number : | 222-910-9 |
| beilstein number : | 1731604 |
| fema number : | 3275 |
| coe number : | 539 |
| jecfa number : | 582 |
| fl. number : | 12.013 |
| molar refractivity : | 35.30 ± 0.3 cm3 |
| parachor : | 263.6 ± 4.0 cm3 |
| index of refraction : | 1.598 ± 0.02 |
| surface tension : | 42.2 ± 3.0 dyne/cm |
| density : | 1.220 ± 0.06 g/cm3 |
| polarizability : | 13.99 ± 0.5 10-24cm3 |
| XlogP : | 1.80 |
| molecular weight : | 126.2640400 (IUPAC) |
| formula : | C2 H6 S3 |
| NMR Predictor : | Predict |
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| IUPAC name : | 3-prop-2-enylsulfanyldisulfanylprop-1-ene |
| InChI : | InChI=1/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2 |
| InChIKey : | UBAXRAHSPKWNCX-UHFFFAOYAC |
| SMILES : | C=CCSSSCC=C |
| cas number : | 2050-87-5 |
| % from : | 6.00% |
| (EINECS) number : | 218-107-8 |
| beilstein number : | 1745734 |
| fema number : | 3265 |
| coe number : | 486 |
| jecfa number : | 587 |
| fl. number : | 12.009 |
| molar refractivity : | 53.28 ± 0.3 cm3 |
| parachor : | 400.8 ± 4.0 cm3 |
| index of refraction : | 1.581 ± 0.02 |
| surface tension : | 39.7 ± 3.0 dyne/cm |
| density : | 1.116 ± 0.06 g/cm3 |
| polarizability : | 21.12 ± 0.5 10-24cm3 |
| XlogP : | 2.50 |
| molecular weight : | 178.3386000 (IUPAC) |
| formula : | C6 H10 S3 |
| BioActivity Analysis : | 505525 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Frutarom : | ALLYL METHYL TRISULPHIDE
≥40.00%, NI, Kosher Odor: Alliaceous, Creamy, Garlic, Onion |
| Nanjing : | allyl methyl trisulfide
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| Penta : | allyl methyl trisulfide
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organoleptics :
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| odor type : | sulfurous |
| odor strength : | high , recommend smelling in a 0.10 % solution or less |
odor description : at 0.10 % in propylene glycol. | alliaceous creamy garlic onion |
properties :
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| appearence : | yellow clear liquid |
| assay : | 40.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.10000 to 1.16000 @ 20.00 °C.
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| pounds per gallon - calc. : | 9.164 to 9.664
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| refractive index : | 1.58000 to 1.61000 @ 20.00 °C.
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| refractive index : | 1.59300 to 1.60300 @ 21.00 °C.
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| boiling point : | 47.00 °C. @ 0.80 mm Hg
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| vapor pressure : | 0.05000 mm/Hg @ 25.00 °C. |
| flash point : | 90.00 °F. TCC ( 32.22 °C. )
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| logP (o/w) : | 2.72 |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 10 - Flammable. R 36/37 - Irritating to eyes and respiratory system. S 02 - Keep out of the reach of children. S 23 - Do not breath vapour. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
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| Oral Toxicity(LD50) : |
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Not determined
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| Dermal Toxicity(LD50) : |
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Not determined
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| Inhalation Toxicity(LC50) : |
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Not determined
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safety in use :
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| Maximised Survey-derived Daily Intakes (MSDI-EU) : | ND (μg/capita/day) |
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| IFRA purity specification : | < 0.1% free allyl alcohol |
| recommendation for allyl methyl trisulfide usage levels up to : |
| | not for fragrance use.
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| recommendation for allyl methyl trisulfide usage levels up to : |
| | 2.0000 ppm in the flavor.
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safety references :
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| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System : | view |
| Chemical Carcinogenesis Research Information System : | Search |
| Cancer Citations : | Search |
| Toxicology Citations : | Search |
| Canada Domestic Sub. List : | Yes |
| WISER : | UN 1993 |
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| | 3-methylsulfanyldisulfanylprop-1-ene
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| (EINECS) number : | 251-843-8 |
| chemidplus : | 034135858 |
| EPA Substance Registry Services : | 34135-85-8 |
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| | methylsulfanyldisulfanylmethane
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| (EINECS) number : | 222-910-9 |
| chemidplus : | 003658808 |
| EPA Substance Registry Services : | 3658-80-8 |
| dtp/nci : | 97324 |
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| | 3-prop-2-enylsulfanyldisulfanylprop-1-ene
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| (EINECS) number : | 218-107-8 |
| chemidplus : | 002050875 |
| EPA Substance Registry Services : | 2050-87-5 |
| dtp/nci : | 651936 |
references :
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| | 3-methylsulfanyldisulfanylprop-1-ene
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| fl. number : | 12.045 |
| jecfa number : | 586 |
| NIST Chemistry WebBook : | 2647908370 |
| pubchem : | 198324 |
| | methylsulfanyldisulfanylmethane
|
| fl. number : | 12.013 |
| jecfa number : | 582 |
| NIST Chemistry WebBook : | 3635343511 |
| pubchem : | 162244 |
| | 3-prop-2-enylsulfanyldisulfanylprop-1-ene
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| fl. number : | 12.009 |
| jecfa number : | 587 |
| NIST Chemistry WebBook : | 199037479 |
| pubchem : | 159574 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |