| |
| Right Click Jmol Molecule For More Options. (Safari 1.2 (v125) Compatible). Jmol is a free download found Here. |
| |
|
|
| IUPAC Name - | methylsulfanylmethylbenzene |
| InChI - | InChI=1/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 |
| InChIKey - | OFQPKKGMNWASPN-UHFFFAOYAM |
| SMILES - | CSCC1=CC=CC=C1 |
| CAS Number : | 766-92-7 |
| (EINECS) Number : | 212-174-7 |
| FEMA Number : | 3597 |
| Molar Refractivity : | 43.79 ± 0.3 cm3 (est) |
| Parachor : | 334.5 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.556 ± 0.02 (est) |
| Surface Tension : | 36.3 ± 3.0 dyne/cm (est) |
| Density : | 1.014 ± 0.06 g/cm3 (est) |
| Polarizability : | 17.36 ± 0.5 10-24cm3 (est) |
| XlogP : | 2.80 (est) |
| XlogP3 : | 1.90 (est) |
| Molecular Weight : | 138.2300000 (IUPAC) (PT) (112) |
| Formula : | C8 H10 S |
| NMR Predictor : | Predict |
|
|
| |
| |
| Category : | flavoring agents |
EU / EUROPA / FDA / JECFA Information :
|
| JECFA Food Flavoring : | Benzyl methyl sulfide.
|
| Fl@vouring Number : | 12.077
|
| FDA Mainterm : | BENZYL METHYL SULFIDE. |
Suppliers :
|
| Endeavour : | Benzyl methyl sulphide
98% |
| Frutarom : | BENZYL METHYL SULPHIDE
≥99.00%, NI, Kosher Odor: Burnt, Meaty, Roast Suggested Uses: Coffee, Savoury |
| Penta : | benzyl methyl sulfide
|
| Pfaltz & Bauer : | Benzyl Methyl Sulfide
98% |
| TCI AMERICA : | Benzyl Methyl Sulfide
>98.0%(GC) |
Organoleptics :
|
| Odor Type : | burnt |
| Odor Strength : | high , recommend smelling in a 0.10 % solution or less |
Odor Description: at 0.10 % in propylene glycol. | roasted burnt beef pork lamb chicken |
Properties :
|
| Appearence : | colorless to pale yellow clear liquid |
| Assay : | 98.00 to 100.00 %
|
| Food Chemicals Codex Listed : | No |
| Specific Gravity : | 1.01500 to 1.02000 @ 25.00 °C.
|
| Pounds per Gallon - est. : | 8.446 to 8.487
|
| Refractive Index : | 1.56300 to 1.57300 @ 20.00 °C.
|
| Boiling Point : | 196.00 to 198.00 °C. @ 760.00 mm Hg
|
| Boiling Point : | 87.00 to 88.00 °C. @ 11.00 mm Hg
|
| Vapor Density : | 4.7 ( Air = 1 ) |
| Flash Ppoint : | 161.00 °F. TCC ( 71.67 °C. )
|
| logP (o/w) : | 2.63 |
Safety :
|
| Most important hazard(s) : | Xi - Irritant |
| |
R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36 - Wear suitable protective clothing.
|
| Oral Toxicity(LD50) : | |
| |
Not determined
|
| Dermal Toxicity(LD50) : | |
| |
Not determined
|
| Inhalation Toxicity(LC50) : | |
| |
Not determined
|
| |
Safety in Use :
|
| Category : | flavoring agents |
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 0.13 (μg/capita/day) |
| Structure Class : | II |
| |
| Recommendation for benzyl methyl sulfide fragrance usage levels up to : |
| | not for fragrance use.
|
Safety References :
|
| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System : | view |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 3334 |
| |
| |
| |
| | methylsulfanylmethylbenzene |
| (EINECS) Number : | 212-174-7 |
| Chemidplus : | 000766927 |
| EPA Substance Registry Services : | 766-92-7 |
| dtp/nci : | 75125 |
References :
|
| | methylsulfanylmethylbenzene |
| NIST Chemistry WebBook : | 1359622030 |
| Pubchem : | 156369 |
Other :
|
| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |