ortho-thioguaiacol
2-mercaptoanisole
Identification
| Name | ortho-thioguaiacol |
| IUPAC | 2-methoxybenzenethiol |
| CAS Number | 7217-59-6 |
| EINECS | 230-605-7 |
| FDA UNII | 90HAL41673 |
| Molecular Formula | C7 H8 O S |
| Molecular Weight | 140.20496000 |
| MDL Number | MFCD00004834 |
| Nikkaji Number | J149.909B |
| Beilstein | 2042178 |
| CoE Number | 11880 |
| XlogP3 | 2.30 (est) |
Regulatory
| JECFA Food Flavoring | 1666 2-mercaptoanisole |
| DG SANTE Food Flavourings | 12.139 2-mercaptoanisole |
| FEMA Number | 4159 |
| FDA | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF) | 7217-59-6 ; 2-MERCAPTOANISOLE |
Physical Properties
| Appearance | pale yellow to yellow clear liquid (est) |
| Assay | 95.00 to 100.00 |
| Food Chemicals Codex Listed | No |
| Specific Gravity | 1.13700 to 1.14900 @ 25.00 °C. |
| Pounds per Gallon - (est). | 9.461 to 9.561 |
| Refractive Index | 1.58900 to 1.59500 @ 20.00 °C. |
| Boiling Point | 99.00 °C. @ 8.00 mm Hg, 227.00 °C. @ 760.00 mm Hg |
| Vapor Pressure | 0.077000 mmHg @ 25.00 °C. (est) |
| Flash Point | 204.00 °F. TCC ( 95.56 °C. ) |
| logP (o/w) | 2.235 (est) |
| Soluble in | alcohol |
| Insoluble in | water |
| Stability | stable in most media |
Organoleptic Properties
| Odor Strength | very high , |
| Substantivity | 400 hour(s) at 1.00 % in propylene glycol |
| Odor Description | at 1.00 % in propylene glycol. |
| Odor sample from | Sigma-Aldrich |
| Taste Description | at 1.00 ppm in water. |
Safety Information
| Preferred SDS | View |
| European information | Most important hazard(s): |
| Oral/Parenteral Toxicity | oral-rat LD50 1740 mg/kg |
| Dermal Toxicity | Not determined |
| Inhalation Toxicity | Not determined |
GHS Classification
['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']
Safety in Use
| Category | flavoring agents |
| Recommendation for ortho-thioguaiacol usage levels up to | not for fragrance use. |
| Maximised Survey-derived Daily Intakes (MSDI-EU) | 1.50 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) | ND (μg/capita/day) |
| Modified Theoretical Added Maximum Daily Intake (mTAMDI) | 160 (μg/person/day) |
| Threshold of Concern | 90 (μg/person/day) |
| Structure Class | III |
| baked goods | 0.40000 |
| beverages(nonalcoholic) | 0.20000 |
| beverages(alcoholic) | - |
| breakfast cereal | 0.20000 |
| cheese | 0.40000 |
| chewing gum | - |
| condiments / relishes | 0.20000 |
| confectionery froastings | 0.40000 |
| egg products | - |
| fats / oils | 0.20000 |
| fish products | 0.10000 |
| frozen dairy | 0.40000 |
| fruit ices | 0.40000 |
| gelatins / puddings | - |
| granulated sugar | - |
| gravies | - |
| hard candy | - |
| imitation dairy | 0.40000 |
| instant coffee / tea | - |
| jams / jellies | - |
| meat products | 0.10000 |
| milk products | 0.40000 |
| nut products | - |
| other grains | 0.20000 |
| poultry | 0.10000 |
| processed fruits | 0.30000 |
| processed vegetables | 0.30000 |
| reconstituted vegetables | - |
| seasonings / flavors | 0.20000 |
| snack foods | - |
| soft candy | - |
| soups | 0.20000 |
| sugar substitutes | - |
| sweet sauces | 0.20000 |
| Dairy products, excluding products of category 02.0 (01.0) | 0.40000 |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0) | 0.20000 |
| Edible ices, including sherbet and sorbet (03.0) | 0.40000 |
| Processed fruit (04.1) | 0.30000 |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) | - |
| Confectionery (05.0) | 0.40000 |
| Chewing gum (05.3) | - |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) | 0.20000 |
| Bakery wares (07.0) | 0.40000 |
| Meat and meat products, including poultry and game (08.0) | 0.10000 |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) | 0.10000 |
| Eggs and egg products (10.0) | - |
| Sweeteners, including honey (11.0) | - |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0) | 0.20000 |
| Foodstuffs intended for particular nutritional uses (13.0) | 0.40000 |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1) | 0.20000 |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) | 0.40000 |
| Ready-to-eat savouries (15.0) | 1.00000 |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) | 0.20000 |
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