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| IUPAC name : | 2-methylbenzenethiol |
| InChI : | InChI=1/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 |
| InChIKey : | LXUNZSDDXMPKLP-UHFFFAOYAN |
| SMILES : | InChI=1/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 |
| cas number : | 137-06-4 |
| (EINECS) number : | 205-276-8 |
| beilstein number : | 0774068 |
| fema number : | 3240 |
| coe number : | 2272 |
| jecfa number : | 528 |
| fl. number : | 12.027 |
| molar refractivity : | 39.25 ± 0.3 cm3 |
| parachor : | 293.4 ± 4.0 cm3 |
| index of refraction : | 1.577 ± 0.02 |
| surface tension : | 37.8 ± 3.0 dyne/cm |
| density : | 1.049 ± 0.06 g/cm3 |
| polarizability : | 15.56 ± 0.5 10-24cm3 |
| XlogP : | 2.60 |
| molecular weight : | 124.2034200 (IUPAC) |
| formula : | C7 H8 S |
| NMR Predictor : | Predict |
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| export tariff code : | 2930.90 |
| fda reg : | unspecified |
Suppliers :
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| Endeavour : | 2-(Methyl)thiophenol
95% |
| Penta : | ortho-toluenethiol
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| SAFC Global® : | o-Toluenethiol
≥97%, Kosher, FG Odor: meaty; alliaceous (onion, garlic) |
| Treatt : | 2-Thiocresol
Odor: A “roast meat” top-note on dilution |
organoleptics :
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| odor type : | meaty |
| odor strength : | high , recommend smelling in a 0.10 % solution or less |
odor description: at 0.10 % in propylene glycol. | meaty sulfurous onion garlic egg rubber |
odor description:
| Meaty,sulfuraceous, onion, garlic, egg, chemical, rubber, naphthyl and musty Mosciano, Gerard P&F 14, No. 6, 47, (1989) |
taste description: at 4.00 ppm. | Meaty, onion, garlic, chemical and metallic Mosciano, Gerard P&F 14, No. 6, 47, (1989) |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 96.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.05400 to 1.05900 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.770 to 8.812
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| refractive index : | 1.57500 to 1.58400 @ 20.00 °C.
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| melting point : | 10.00 to 13.00 °C. @ 760.00 mm Hg
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| boiling point : | 194.00 to 196.00 °C. @ 760.00 mm Hg
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| boiling point : | 105.00 °C. @ 22.00 mm Hg
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| flash point : | 147.00 °F. TCC ( 63.89 °C. )
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| logP (o/w) : | 3.23 |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 37/38 - Irritating to respiratory system and skin. R 41 - Risk of serious damage to eyes. S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 - Wear suitable gloves and eye/face protection.
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| Oral Toxicity(LD50) : | |
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Intraperitoneal-Mouse 100.00 mg/kg National Technical Information Service. Vol. AD277-689
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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) : | 17.00 (μg/capita/day) |
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| recommendation for ortho-thiocresol fragrance usage levels up to : |
| | not for fragrance use.
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| recommendation for ortho-thiocresol flavor usage levels up to : |
| | 4.0000 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 |
| NLM Hazardous Substances Data Bank : | search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
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| WGK Germany : | 3 |
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| | 2-methylbenzenethiol |
| (EINECS) number : | 205-276-8 |
| RTECS : | XT8750000 for cas# 137-06-4 |
| chemidplus : | 000137064 |
| EPA Substance Registry Services : | 137-06-4 |
| dtp/nci : | 80655 |
references :
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| | 2-methylbenzenethiol |
| fl. number : | 12.027 |
| jecfa number : | 528 |
| NIST Chemistry WebBook : | 3515981744 |
| pubchem : | 151868 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |