3-mercaptohexyl butyrate
3-sulfanylhexyl butanoate
Identification
| Name | 3-mercaptohexyl butyrate |
| IUPAC | 3-sulfanylhexyl butanoate |
| CAS Number | 136954-21-7 |
| FDA UNII | RGA574NASM |
| Molecular Formula | C10 H20 O2 S |
| Molecular Weight | 204.33280000 |
| MDL Number | MFCD08457873 |
| Nikkaji Number | J676.706K |
Regulatory
| JECFA Food Flavoring | 555 3-mercaptohexyl butyrate |
| DG SANTE Food Flavourings | 12.235 3-mercaptohexyl butyrate |
| FEMA Number | 3852 |
| FDA | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF) | 136954-21-7 ; 3-MERCAPTOHEXYL BUTYRATE |
Physical Properties
| Appearance | colorless to pale yellow clear liquid (est) |
| Assay | 98.00 to 100.00 |
| Food Chemicals Codex Listed | No |
| Specific Gravity | 0.96000 to 0.96500 @ 25.00 °C. |
| Pounds per Gallon - (est). | 7.988 to 8.030 |
| Refractive Index | 1.45900 to 1.46900 @ 20.00 °C. |
| Boiling Point | 196.00 °C. @ 760.00 mm Hg |
| Acid Value | 1.00 max. KOH/g |
| Vapor Pressure | 0.006000 mmHg @ 25.00 °C. (est) |
| Flash Point | > 210.00 °F. TCC ( > 98.89 °C. ) |
| logP (o/w) | 3.602 (est) |
| Soluble in | alcohol |
| Insoluble in | water |
Organoleptic Properties
| Odor Description |
at 0.10 % in dipropylene glycol. sulphurous, tropical fruit, passionfruit Sulfurous Passion Fruit Over Ripe fruit
|
| Taste Description |
tropical fruity roasted savory tropical
|
Safety Information
| Preferred SDS | View |
| European information | Most important hazard(s): |
| Oral/Parenteral Toxicity | Not determined |
| 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-mercaptohexyl butyrate usage levels up to | not for fragrance use. |
| Maximised Survey-derived Daily Intakes (MSDI-EU) | ND (μg/capita/day) |
| Structure Class | I |
| baked goods | 0.02000 |
| beverages(nonalcoholic) | 0.00500 |
| beverages(alcoholic) | 0.01000 |
| breakfast cereal | - |
| cheese | - |
| chewing gum | 0.05000 |
| condiments / relishes | - |
| confectionery froastings | 0.01000 |
| egg products | - |
| fats / oils | - |
| fish products | - |
| frozen dairy | 0.01000 |
| fruit ices | 0.01000 |
| gelatins / puddings | 0.01000 |
| granulated sugar | - |
| gravies | - |
| hard candy | 0.01000 |
| imitation dairy | - |
| instant coffee / tea | - |
| jams / jellies | - |
| meat products | - |
| milk products | 0.01000 |
| nut products | - |
| other grains | - |
| poultry | - |
| processed fruits | 0.01000 |
| processed vegetables | - |
| reconstituted vegetables | - |
| seasonings / flavors | - |
| snack foods | - |
| soft candy | 0.01000 |
| soups | - |
| sugar substitutes | - |
| sweet sauces | - |
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