Articles:
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ethyl 2-methyl-3-sulfanylbutanoate
Notes:
Used as a food additive [EAFUS]
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Chemical sources Association Inc Exchange of knowledge Need This Item for Flavor? You can contact the Chemical Sources Association. Events Links Product(s):
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| Fragrance Demo Formulas Flavor Demo Formulas | ||
| CAS Number: | 888021-82-7 |  3D/inchi
|
| FDA UNII: | VH5CF6RF6Q | |
| XlogP3-AA: | 1.70 (est) | |
| Molecular Weight: | 162.25198000 | |
| Formula: | C7 H14 O2 S | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
Category: flavor and fragrance agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Perfumer and Flavorist: | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
| JECFA Food Flavoring: | 1928 (+/-)-ethyl 3-mercapto-2-methylbutanoate |
| FEMA Number: | 4392 (+/-)-ethyl 3-mercapto-2-methylbutanoate |
| FDA: | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF): | 888021-82-7 ; (+-)-ETHYL 3-MERCAPTO-2-METHYLBUTANOATE |
Physical Properties:
| Appearance: | colorless to pale yellow clear liquid (est) |
| Assay: | 95.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Specific Gravity: | 1.00470 to 1.00570 @ 25.00 °C. |
| Pounds per Gallon - (est).: | 8.360 to 8.368 |
| Refractive Index: | 1.45400 to 1.45500 @ 20.00 °C. |
| Boiling Point: | 203.00 to 207.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 40.00 to 41.00 °C. @ 1.00 mm Hg |
| Vapor Pressure: | 0.271000 mmHg @ 25.00 °C. (est) |
| Flash Point: | 172.00 °F. TCC ( 77.78 °C. ) (est) |
| logP (o/w): | 2.100 (est) |
| Soluble in: | |
| alcohol | |
| water, 1006 mg/L @ 25 °C (est) | |
| Insoluble in: | |
| water | |
Organoleptic Properties:
| Odor Description: at 0.10 % in dipropylene glycol. | fruity |
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| Parchem |
| (±)-Ethyl 3-mercapto-2-methyl Butanoate |
| Chemical Sources Association |
| Need This Item for Flavor/Food?: You can contact the CSA |
Safety Information:
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Oral/Parenteral Toxicity: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | flavor and fragrance agents | ||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for (±)-ethyl 3-mercapto-2-methyl butanoate usage levels up to: | |||
| 0.2000 % in the fragrance concentrate. | |||
| 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 Flavor Ingredient Library | |||
| publication number: 23 | |||
| Click here to view publication 23 | |||
| average usual ppm | average maximum ppm | ||
| baked goods: | 0.20000 | 1.00000 | |
| beverages(nonalcoholic): | 0.10000 | 1.00000 | |
| beverages(alcoholic): | 0.20000 | 2.00000 | |
| breakfast cereal: | 0.20000 | 1.00000 | |
| cheese: | - | - | |
| chewing gum: | - | - | |
| condiments / relishes: | 0.10000 | 0.30000 | |
| confectionery froastings: | 0.10000 | 0.30000 | |
| egg products: | - | - | |
| fats / oils: | - | - | |
| fish products: | - | - | |
| frozen dairy: | 0.10000 | 0.50000 | |
| fruit ices: | - | - | |
| gelatins / puddings: | 0.10000 | 0.40000 | |
| granulated sugar: | 0.20000 | 1.00000 | |
| gravies: | - | - | |
| hard candy: | 0.20000 | 2.00000 | |
| imitation dairy: | 0.20000 | 1.00000 | |
| instant coffee / tea: | 0.20000 | 1.00000 | |
| jams / jellies: | - | - | |
| meat products: | - | - | |
| milk products: | 0.10000 | 0.30000 | |
| nut products: | - | - | |
| other grains: | 0.20000 | 1.00000 | |
| poultry: | - | - | |
| processed fruits: | - | - | |
| processed vegetables: | 0.10000 | 0.30000 | |
| reconstituted vegetables: | - | - | |
| seasonings / flavors: | 20.00000 | 200.00000 | |
| snack foods: | 0.10000 | 0.50000 | |
| soft candy: | 0.10000 | 0.30000 | |
| soups: | - | - | |
| sugar substitutes: | 0.20000 | 2.00000 | |
| sweet sauces: | - | - | |
Safety References:
| EPI System: | View |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 20656016 |
| National Institute of Allergy and Infectious Diseases: | Data |
| ethyl 2-methyl-3-sulfanylbutanoate | |
| Chemidplus: | 0888021827 |
References:
| ethyl 2-methyl-3-sulfanylbutanoate | |
| NIST Chemistry WebBook: | Search Inchi |
| Pubchem (cid): | 20656016 |
| Pubchem (sid): | 135319120 |
Other Information:
| (IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| FDA Substances Added to Food (formerly EAFUS): | View |
| HMDB (The Human Metabolome Database): | Search |
| FooDB: | FDB009397 |
| ChemSpider: | View |
| FAO: | (+/-)-Ethyl 3-mercapto-2-methylbutanoate |
Potential Blenders and core components note
| None Found | ||
Potential Uses:
| None Found |
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| butanoic acid, 3-mercapto-2-methyl-, ethyl ester | |
| ethyl 2-methyl-3-sulfanylbutanoate | |
| (+/-)- | ethyl 3-mercapto-2-methylbutanoate |
| (±)- | ethyl 3-mercapto-2-methylbutanoate |
| ethyl 3-mercapto-2-methylbutanoate, (+/-)- |