hexyl 3-mercaptobutanoate
hexyl 3-sulfanylbutanoate
Identification
| Name | hexyl 3-mercaptobutanoate |
| IUPAC | hexyl 3-sulfanylbutanoate |
| CAS Number | 796857-79-9 |
| FDA UNII | 8YR6WE522M |
| Molecular Formula | C10 H20 O2 S |
| Molecular Weight | 204.33280000 |
Regulatory
| JECFA Food Flavoring | 1704 hexyl 3-mercaptobutanoate |
| DG SANTE Food Flavourings | 12.292 hexyl 3-mercaptobutanoate |
| FEMA Number | 4136 |
| FDA | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF) | 796857-79-9 ; HEXYL 3-MERCAPTOBUTANOATE |
Physical Properties
| Appearance | colorless to pale yellow clear liquid (est) |
| Assay | 98.00 to 100.00 |
| Additional Assay Information | racemate |
| Food Chemicals Codex Listed | No |
| Specific Gravity | 0.94900 to 0.95500 @ 25.00 °C. |
| Pounds per Gallon - (est). | 7.897 to 7.947 |
| Refractive Index | 1.45900 to 1.46500 @ 20.00 °C. |
| Boiling Point | 268.00 °C. @ 760.00 mm Hg, 82.00 °C. @ 2.00 mm Hg |
| Vapor Pressure | 0.008000 mmHg @ 25.00 °C. (est) |
| Flash Point | 272.00 °F. TCC ( 133.33 °C. ) |
| logP (o/w) | 3.874 (est) |
| Soluble in | alcohol |
| Insoluble in | water |
Organoleptic Properties
| Odor Description | at 0.10 % in propylene glycol. |
Safety Information
| 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 hexyl 3-mercaptobutanoate usage levels up to | not for fragrance use. |
| Maximised Survey-derived Daily Intakes (MSDI-EU) | 0.012 (μg/capita/day) |
| Maximised Survey-derived Daily Intakes (MSDI-USA) | 0.01 (μg/capita/day) |
| Modified Theoretical Added Maximum Daily Intake (mTAMDI) | 320 (μg/person/day) |
| NOEL (No Observed Effect Level) | 0.7 (mg/kg bw per day) |
| Threshold of Concern | 1800 (μg/person/day) |
| Structure Class | I |
| baked goods | - |
| beverages(nonalcoholic) | 2.00000 |
| beverages(alcoholic) | 4.00000 |
| breakfast cereal | 5.00000 |
| cheese | - |
| chewing gum | 10.00000 |
| condiments / relishes | - |
| confectionery froastings | 5.00000 |
| egg products | - |
| fats / oils | - |
| fish products | - |
| frozen dairy | 5.00000 |
| fruit ices | 2.00000 |
| gelatins / puddings | 2.00000 |
| granulated sugar | - |
| gravies | - |
| hard candy | 20.00000 |
| imitation dairy | - |
| instant coffee / tea | - |
| jams / jellies | 5.00000 |
| meat products | - |
| milk products | 2.00000 |
| nut products | - |
| other grains | - |
| poultry | - |
| processed fruits | 2.00000 |
| processed vegetables | - |
| reconstituted vegetables | - |
| seasonings / flavors | - |
| snack foods | - |
| soft candy | 5.00000 |
| soups | - |
| sugar substitutes | - |
| sweet sauces | 5.00000 |
| Dairy products, excluding products of category 02.0 (01.0) | - |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0) | - |
| Edible ices, including sherbet and sorbet (03.0) | - |
| Processed fruit (04.1) | - |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) | - |
| Confectionery (05.0) | - |
| Chewing gum (05.3) | - |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) | - |
| Bakery wares (07.0) | - |
| Meat and meat products, including poultry and game (08.0) | 1.00000 |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) | - |
| Eggs and egg products (10.0) | - |
| Sweeteners, including honey (11.0) | - |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0) | 1.00000 |
| Foodstuffs intended for particular nutritional uses (13.0) | - |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1) | 0.50000 |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) | - |
| Ready-to-eat savouries (15.0) | - |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) | - |
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Potential Uses
Natural Occurrence
Synonyms
butanoic acid, 3-mercapto-, hexyl ester
hexyl 3-mercaptobutyrate
hexyl 3-sulfanylbutanoate
3-
mercaptobutanoic acid hexyl ester
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