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| IUPAC name : | 2-methoxybenzenethiol |
| InChI : | InChI=1/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3 |
| InChIKey : | DSCJETUEDFKYGN-UHFFFAOYAB |
| SMILES : | COC1=CC=CC=C1S |
| cas number : | 7217-59-6 |
| (EINECS) number : | 230-605-7 |
| beilstein number : | 2042178 |
| fema number : | 4159 |
| coe number : | 11880 |
| jecfa number : | 1666 |
| fl. number : | 12.139 |
| molar refractivity : | 41.10 ± 0.3 cm3 |
| parachor : | 312.4 ± 4.0 cm3 |
| index of refraction : | 1.565 ± 0.02 |
| surface tension : | 37.7 ± 3.0 dyne/cm |
| density : | 1.112 ± 0.06 g/cm3 |
| polarizability : | 16.29 ± 0.5 10-24cm3 |
| XlogP : | 2.30 |
| molecular weight : | 140.2028200 (IUPAC) |
| formula : | C7 H8 O S |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Endeavour : | 2-Methoxythiophenol
98% |
| Penta : | 2-methoxythiophenol
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| SAFC Global® : | 2-Methoxythiophenol
≥97% Odor: caramel; coffee; smoky |
| Treatt : | 2-Mercaptoanisole
Odor: Roast barley; earthy, coffee |
organoleptics :
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| odor type : | meaty |
| odor strength : | very high , recommend smelling in a 0.10 % solution or less |
odor description: at 1.00 % in propylene glycol. | meaty smoked sausage powdery sweet spicy phenolic sulfurous Luebke, William tgsc, (2006) |
| odor sample from : | Sigma-Aldrich Inc. |
taste description: at 1.00 ppm in water. | meaty sausage Luebke, William tgsc, (2006) |
| substantivity : | 4 hour(s) at 1.00 % in propylene glycol |
properties :
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| appearence : | pale yellow to yellow clear liquid |
| assay : | 97.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.13700 to 1.14900 @ 25.00 °C.
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| pounds per gallon - calc. : | 9.461 to 9.561
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| refractive index : | 1.58900 to 1.59500 @ 20.00 °C.
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| boiling point : | 99.00 °C. @ 8.00 mm Hg
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| boiling point : | 225.00 to 228.00 °C. @ 760.00 mm Hg
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| flash point : | 204.00 °F. TCC ( 95.56 °C. )
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| logP (o/w) : | 2.24 |
safety :
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| most important hazard(s) : | Xn - Harmful. |
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R 22 - Harmful if swallowed. R 36/37/38 - Irritating to eyes, respiratory system, and skin. 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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Oral-Rat 1740.00 mg/kg Food and Cosmetics Toxicology. Vol. 19, Pg. 753, 1981.
Oral-Mouse 1560.00 mg/kg Food and Cosmetics Toxicology. Vol. 19, Pg. 753, 1981.
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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 |
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| recommendation for ortho-thioguaiacol fragrance usage levels up to : |
| | not for fragrance use.
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| Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS). |
| The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA on the "LIBRARY" link. |
| publication number : 22 |
| | average usual ppm | average maximum ppm |
| baked goods : | 0.40000 | 2.00000 |
| beverages(nonalcoholic) : | 0.20000 | 1.00000 |
| beverages(alcoholic) : | - | - |
| breakfast cereal : | 0.20000 | 1.00000 |
| cheese : | 0.40000 | 2.00000 |
| chewing gum : | - | - |
| condiments / relishes : | 0.20000 | 1.00000 |
| confectionery froastings : | 0.40000 | 2.00000 |
| egg products : | - | - |
| fats / oils : | 0.20000 | 1.00000 |
| fish products : | 0.10000 | 0.40000 |
| frozen dairy : | 0.40000 | 2.00000 |
| fruit ices : | 0.40000 | 2.00000 |
| gelatins / puddings : | - | - |
| granulated sugar : | - | - |
| gravies : | - | - |
| hard candy : | - | - |
| imitation dairy : | 0.40000 | 2.00000 |
| instant coffee / tea : | - | - |
| jams / jellies : | - | - |
| meat products : | 0.10000 | 0.40000 |
| milk products : | 0.40000 | 2.00000 |
| nut products : | - | - |
| other grains : | 0.20000 | 1.00000 |
| poultry : | 0.10000 | 0.40000 |
| processed fruits : | 0.30000 | 1.50000 |
| processed vegetables : | 0.30000 | 1.50000 |
| reconstituted vegetables : | - | - |
| seasonings / flavors : | 0.20000 | 1.00000 |
| snack foods : | - | - |
| soft candy : | - | - |
| soups : | 0.20000 | 1.00000 |
| sugar substitutes : | - | - |
| sweet sauces : | 0.20000 | 1.00000 |
safety references :
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| EPI System : | view |
| Toxicology Citations : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 3334 |
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| WGK Germany : | 3 |
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| | 2-methoxybenzenethiol |
| (EINECS) number : | 230-605-7 |
| RTECS : | DC1790000 for cas# 7217-59-6 |
| chemidplus : | 007217596 |
| EPA Substance Registry Services : | 7217-59-6 |
references :
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| | 2-methoxybenzenethiol |
| fl. number : | 12.139 |
| jecfa number : | 1666 |
| NIST Chemistry WebBook : | 4136137556 |
| pubchem : | 166208 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |