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| IUPAC name : | methyldisulfanylmethylbenzene |
| InChI : | InChI=1/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3 |
| InChIKey : | NWYGPVZOBBHKLI-UHFFFAOYAF |
| SMILES : | CSSCC1=CC=CC=C1 |
| cas number : | 699-10-5 |
| (EINECS) number : | 211-826-8 |
| beilstein number : | 2079563 |
| fema number : | 3504 |
| coe number : | 11508 |
| jecfa number : | 577 |
| fl. number : | 12.068 |
| molar refractivity : | 51.79 ± 0.3 cm3 |
| parachor : | 385.1 ± 4.0 cm3 |
| index of refraction : | 1.606 ± 0.02 |
| surface tension : | 43.2 ± 3.0 dyne/cm |
| density : | 1.133 ± 0.06 g/cm3 |
| polarizability : | 20.53 ± 0.5 10-24cm3 |
| XlogP : | 3.00 |
| molecular weight : | 170.2950000 |
| formula : | C8 H10 S2 |
| BioActivity Analysis : | 517216 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Penta : | methyl benzyl disulfide
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| Treatt : | Benzyl methyl disulfide
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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. | sulfury cabbage vegetable green metallic |
properties :
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| appearence : | colorless clear liquid |
| assay : | 99.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.02300 to 1.03100 @ 20.00 °C.
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| pounds per gallon - calc. : | 8.522 to 8.589
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| refractive index : | 1.55800 to 1.56500 @ 20.00 °C.
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| melting point : | 61.00 to 62.00 °C. @ 760.00 mm Hg
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| boiling point : | 195.00 to 197.00 °C. @ 760.00 mm Hg
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| boiling point : | 82.00 to 86.00 °C. @ 0.80 mm Hg
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| flash point : | 285.00 °F. TCC ( 140.56 °C. )
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| logP (o/w) : | 3.55 |
safety :
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| Oral Toxicity(LD50) : |
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Oral-Mouse [sex: M,F] 1080.00 mg/kg (Bailey, 1976c)
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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) : | 0.012 (μg/capita/day) |
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| recommendation for methyl benzyl disulfide usage levels up to : |
| | not for fragrance use.
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| recommendation for methyl benzyl disulfide usage levels up to : |
| | 5.0000 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 |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
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| | methyldisulfanylmethylbenzene
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| (EINECS) number : | 211-826-8 |
| chemidplus : | 000699105 |
| EPA Substance Registry Services : | 699-10-5 |
| dtp/nci : | 677547 |
references :
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| | methyldisulfanylmethylbenzene
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| fl. number : | 12.068 |
| jecfa number : | 577 |
| NIST Chemistry WebBook : | 1335122953 |
| pubchem : | 156121 |
other :
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