3-mercapto-2-butanone
3-methyl thio) butanone
Identification
| Name | 3-mercapto-2-butanone |
| IUPAC | (3S)-3-sulfanylbutan-2-one |
| EINECS | 255-082-2 |
| FDA UNII | Search |
| Molecular Formula | C4 H8 O S |
| Molecular Weight | 104.17196000 |
| MDL Number | MFCD00085206 |
| Nikkaji Number | J294.762E |
| Beilstein | 1737689 |
| CoE Number | 11497 |
Regulatory
| JECFA Food Flavoring | 558 3-mercapto-2-butanone |
| DG SANTE Food Flavourings | 12.047 3-mercaptobutan-2-one |
| FEMA Number | 3298 |
| FDA | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF) | 40789-98-8 ; 3-MERCAPTO-2-BUTANONE |
Physical Properties
| Appearance | colorless to pale yellow cloudy clear liquid (est) |
| Assay | 99.00 to 100.00 |
| Food Chemicals Codex Listed | No |
| Boiling Point | 46.00 to 70.00 °C. @ 15.00 mm Hg, 50.00 °C. @ 18.00 mm Hg |
| Vapor Pressure | 6.247000 mmHg @ 25.00 °C. (est) |
| Flash Point | 117.00 °F. TCC ( 47.22 °C. ) |
| logP (o/w) | 0.874 (est) |
| Soluble in | alcohol |
| Insoluble in | water |
Organoleptic Properties
| Odor Strength | high , |
| Substantivity | 133 hour(s) at 10.00 % in triacetin |
| Odor Description |
at 0.10 % in propylene glycol. at 0.10 % in triacetin. chocolate; meaty; alliaceous (onion, garlic); coffee Meaty, roasted beef, sulfurous, fried onion, w/ nuances of coffee and chocolate
|
| Odor sample from | Sigma-Aldrich |
| Taste Description |
at 0.30 - 1.00 ppm. Very powerful eggy roasted meaty and dairy notes
|
Safety Information
| Preferred SDS | View |
| European information | Most important hazard(s): |
| Oral/Parenteral Toxicity | intraperitoneal-mouse LD50 500 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 3-mercapto-2-butanone usage levels up to | not for fragrance use. |
| Maximised Survey-derived Daily Intakes (MSDI-EU) | 3.20 (μg/capita/day) |
| Structure Class | I |
| baked goods | - |
| beverages(nonalcoholic) | - |
| beverages(alcoholic) | - |
| breakfast cereal | - |
| cheese | - |
| chewing gum | - |
| condiments / relishes | - |
| confectionery froastings | - |
| egg products | - |
| fats / oils | - |
| fish products | - |
| frozen dairy | - |
| fruit ices | - |
| gelatins / puddings | - |
| granulated sugar | - |
| gravies | - |
| hard candy | - |
| imitation dairy | - |
| instant coffee / tea | - |
| jams / jellies | - |
| meat products | - |
| milk products | - |
| nut products | - |
| other grains | - |
| poultry | - |
| processed fruits | - |
| processed vegetables | - |
| reconstituted vegetables | - |
| seasonings / flavors | - |
| snack foods | - |
| soft candy | - |
| soups | - |
| sugar substitutes | - |
| sweet sauces | - |
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