ethyl 3-oxohexanoate
hexanoic acid, 3-oxo-, ethyl ester
Identification
| Name | ethyl 3-oxohexanoate |
| IUPAC | ethyl 3-oxohexanoate |
| CAS Number | 3249-68-1 |
| EINECS | 221-835-9 |
| FDA UNII | 8Q1AHG710E |
| Molecular Formula | C8 H14 O3 |
| Molecular Weight | 158.19718000 |
| MDL Number | MFCD00009401 |
| Nikkaji Number | J100.919B |
| Beilstein | 0507689 |
| XlogP3 | 1.10 (est) |
Regulatory
| JECFA Food Flavoring | 602 ethyl 3-oxohexanoate |
| DG SANTE Food Flavourings | 09.542 ethyl 3-oxohexanoate |
| FEMA Number | 3683 |
| FDA | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF) | 3249-68-1 ; ETHYL 3-OXOHEXANOATE |
Physical Properties
| Appearance | colorless clear liquid (est) |
| Assay | 96.00 to 100.00 |
| Food Chemicals Codex Listed | No |
| Specific Gravity | 0.97400 to 0.98000 @ 25.00 °C. |
| Pounds per Gallon - (est). | 8.105 to 8.155 |
| Refractive Index | 1.41700 to 1.42700 @ 20.00 °C. |
| Boiling Point | 104.00 °C. @ 22.00 mm Hg, 90.00 °C. @ 10.00 mm Hg |
| Vapor Pressure | 0.243000 mmHg @ 25.00 °C. (est) |
| Flash Point | 173.00 °F. TCC ( 78.33 °C. ) |
| logP (o/w) | 1.386 (est) |
| Soluble in | alcohol |
Organoleptic Properties
| Odor Description |
at 100.00 %. Sweet, green, sweaty with fruity notes
|
| Taste Description | at 50.00 ppm. |
Safety Information
| Preferred SDS | View |
| Oral/Parenteral Toxicity | oral-rat LD50 > 300 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 ethyl 3-oxohexanoate usage levels up to | not for fragrance use. |
| Maximised Survey-derived Daily Intakes (MSDI-EU) | 0.024 (μg/capita/day) |
| 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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Potential Uses
Natural Occurrence
Synonyms
butyrylacetic acid ethyl ester
ethyl 3-oxocaproate
ethyl a-butyrylacetate
ethyl alpha-butyryl acetate
ethyl beta-ketohexanoate
ethyl butanoylacetate
ethyl butyroacetate
ethyl butyryl acetate
ethyl butyrylacetate
ethyl-3-oxohexanoate
green butyroacetate
3-keto-n-
hexanoic acid ethyl ester
3-oxo-
hexanoic acid ethyl ester
hexanoic acid, 3-oxo-, ethyl ester
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