isobutyl acetoacetate
isobutyl 3-ketobutyrate
Identification
| Name | isobutyl acetoacetate |
| IUPAC | 2-methylpropyl 3-oxobutanoate |
| CAS Number | 7779-75-1 |
| EINECS | 231-937-5 |
| FDA UNII | 5HI9DAL68Z |
| Molecular Formula | C8 H14 O3 |
| Molecular Weight | 158.19718000 |
| MDL Number | MFCD00059349 |
| Nikkaji Number | J133.554E |
| Beilstein | 1761405 |
| CoE Number | 242 |
| XlogP3 | 1.20 (est) |
Regulatory
| JECFA Food Flavoring | 597 isobutyl acetoacetate |
| DG SANTE Food Flavourings | 09.404 isobutyl acetoacetate |
| FEMA Number | 2177 |
| FDA | No longer provide for the use of these seven synthetic flavoring substances |
| FDA Mainterm (SATF) | 7779-75-1 ; ISOBUTYL ACETOACETATE |
| FDA Regulation | FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION |
Physical Properties
| Appearance | colorless to pale yellow clear liquid (est) |
| Assay | 98.00 to 100.00 |
| Food Chemicals Codex Listed | No |
| Specific Gravity | 0.97500 to 0.97900 @ 20.00 °C. |
| Pounds per Gallon - (est). | 8.122 to 8.156 |
| Refractive Index | 1.42300 to 1.42600 @ 20.00 °C. |
| Boiling Point | 196.00 °C. @ 760.00 mm Hg, 84.50 °C. @ 11.00 mm Hg |
| Vapor Pressure | 0.342000 mmHg @ 25.00 °C. (est) |
| Flash Point | 173.00 °F. TCC ( 78.33 °C. ) |
| logP (o/w) | 1.230 (est) |
| Soluble in | alcohol |
| Insoluble in | water |
| Similar Items | note |
Organoleptic Properties
| Odor Description | at 10.00 % in dipropylene glycol. |
| Taste Description | sweet fruity |
Safety Information
| Preferred SDS | View |
| 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 | flavor and fragrance agents |
| RIFM Fragrance Material Safety Assessment | Search |
| Recommendation for isobutyl acetoacetate usage levels up to | 3.0000 % in the fragrance concentrate. |
| Maximised Survey-derived Daily Intakes (MSDI-EU) | ND (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
acetoacetic acid isobutyl ester
3-oxo-
butanoic acid 2-methyl propyl ester
iso
butyl 3-ketobutanoate
iso
butyl 3-ketobutyrate
iso
butyl 3-oxobutanoate
2-
methyl propyl 3-oxobutanoate
2-
methyl-1-propyl acetoacetate
2-
methylpropyl 3-oxobutanoate
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