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| IUPAC name : | 3-methylsulfanylprop-1-ene |
| InChI : | InChI=1/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3 |
| InChIKey : | NVLPQIPTCCLBEU-UHFFFAOYAX |
| SMILES : | CSCC=C |
| cas number : | 10152-76-8 |
| (EINECS) number : | 233-422-0 |
| coe number : | 11429 |
| fl. number : | 12.096 |
| molar refractivity : | 28.30 ± 0.3 cm3 |
| parachor : | 230.9 ± 4.0 cm3 |
| index of refraction : | 1.458 ± 0.02 |
| surface tension : | 24.6 ± 3.0 dyne/cm |
| density : | 0.850 ± 0.06 g/cm3 |
| polarizability : | 11.22 ± 0.5 10-24cm3 |
| XlogP : | 1.70 |
| XlogP3-AA : | 1.50 |
| molecular weight : | 88.1713200 (IUPAC) |
| formula : | C4 H8 S |
| NMR Predictor : | Predict |
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| export tariff code : | 2930.90 |
| fda reg : | unspecified |
Suppliers :
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| Endeavour : | Allyl methyl sulphide
98% |
| Frutarom : | ALLYL METHYL SULPHIDE
≥98.00%, NI, Kosher Odor: Alliaceous, Garlic, Onion Suggested Uses: Coffee, Savoury, Tropical Fruits |
| Jiangyin Healthway : | Allyl methyl sulfide
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| Penta : | allyl methyl sulfide
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| Treatt : | Allyl methyl sulphide
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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 garlic onion |
properties :
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| appearence : | colorless clear liquid |
| assay : | 95.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.87400 to 0.88100 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.273 to 7.331
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| refractive index : | 1.46800 to 1.47400 @ 20.00 °C.
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| boiling point : | 91.00 to 93.00 °C. @ 760.00 mm Hg
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| flash point : | 64.00 °F. TCC ( 17.78 °C. )
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| logP (o/w) : | 1.76 |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 11 - Highly flammable. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 03/07 - Keep container tightly closed in cool place. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 33 - Take precautionary measures against static discharge. 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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| Category : | flavoring agents |
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 0.99 (μg/capita/day) |
| modified Theoretical Added Maximum Daily Intake (mTAMDI) : | 78 (μg/person/day) |
| Threshold of concern : | 540 (μg/person/day) |
| Structure Class : | II |
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| IFRA purity specification : | < 0.1% free allyl alcohol |
| recommendation for allyl methyl sulfide fragrance usage levels up to : |
| | not for fragrance use.
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| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFFA, 2002i). |
| Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. |
| | average usage mg/kg | maximum usage mg/kg |
| Dairy products, excluding products of category 02.0 (01.0) : | 0.20000 | 1.00000 |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0) : | 0.10000 | 0.50000 |
| Edible ices, including sherbet and sorbet (03.0) : | 0.20000 | 1.00000 |
| Processed fruit (04.1) : | 0.20000 | 1.00000 |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : | - | - |
| Confectionery (05.0) : | 0.20000 | 1.00000 |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : | 0.10000 | 0.50000 |
| Bakery wares (07.0) : | 0.20000 | 1.00000 |
| Meat and meat products, including poultry and game (08.0) : | 0.10000 | 0.20000 |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : | 0.10000 | 0.20000 |
| Eggs and egg products (10.0) : | - | - |
| Sweeteners, including honey (11.0) : | - | - |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : | 0.10000 | 0.50000 |
| Foodstuffs intended for particular nutritional uses (13.0) : | 0.20000 | 1.00000 |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : | 0.10000 | 0.30000 |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : | 0.20000 | 1.00000 |
| Ready-to-eat savouries (15.0) : | 0.40000 | 2.00000 |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : | 0.10000 | 0.50000 |
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 |
| Env. Mutagen Info. Center : | Search |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 1993 |
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| WGK Germany : | 3 |
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| | 3-methylsulfanylprop-1-ene |
| (EINECS) number : | 233-422-0 |
| chemidplus : | 010152768 |
| EPA Substance Registry Services : | 10152-76-8 |
references :
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| | 3-methylsulfanylprop-1-ene |
| fl. number : | 12.096 |
| NIST Chemistry WebBook : | 682248517 |
| pubchem : | 208360 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |