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| | ACETOACETIC ACID N-BUTYL ESTER Basic information | | Aroma |
| Product Name: | ACETOACETIC ACID N-BUTYL ESTER | | Synonyms: | 3-oxo-butanoicacibutylester;acetoaceticacid,butylester;butyl3-oxobutyrate;butylesterkyselinyacetoctove;FEMA 2176;BUTYL 3-OXOBUTANOATE;BUTYL ACETOACETATE;ACETOACETIC ACID N-BUTYL ESTER | | CAS: | 591-60-6 | | MF: | C8H14O3 | | MW: | 158.2 | | EINECS: | 209-722-2 | | Product Categories: | Organics | | Mol File: | 591-60-6.mol |  |
| | ACETOACETIC ACID N-BUTYL ESTER Chemical Properties |
| Melting point | -35.6°C | | Boiling point | 223.28°C (rough estimate) | | density | 0.98 | | FEMA | 2176 | BUTYL ACETOACETATE | | refractive index | 1.4250-1.4290 | | Fp | 85 °C | | form | clear liquid | | pka | 10.68±0.46(Predicted) | | color | Colorless to Almost colorless | | Odor | at 10.00 % in dipropylene glycol. sweet fruity brandy fermented | | Odor Type | fruity | | JECFA Number | 596 | | InChI | InChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3 | | InChIKey | REIYHFWZISXFKU-UHFFFAOYSA-N | | SMILES | C(OCCCC)(=O)CC(=O)C | | LogP | 1.78 | | EPA Substance Registry System | Butanoic acid, 3-oxo-, butyl ester (591-60-6) |
| RTECS | AK5100000 | | HS Code | 2918.30.9000 |
| | ACETOACETIC ACID N-BUTYL ESTER Usage And Synthesis |
| Aroma | Sweet-winey, brandy like, "fermented-fruit"-
like odor. Sweet and slightly fruity taste. | | Chemical Properties | Colorless liquid. Insoluble in water; solu-
ble in alcohol and ether. Combustible. | | Uses | ACETOACETIC ACID N-BUTYL ESTER can be used in various berry and fruit flavors,
particularly for hard candy, etc.
Concentrations are usually about 25 ppm
in the finished product. | | Preparation | By heating butyl acetate and sodium or potassium butylate; from ethyl acetoacetate and n-butyl alcohol; by reacting diketene
and butyl alcohol in the presence of acetic acid and pyridine. | | Definition | ChEBI: Butyl acetoacetate is an oxo carboxylic acid. | | Synthesis Reference(s) | Journal of the American Chemical Society, 75, p. 5400, 1953 DOI: 10.1021/ja01117a076 | | Safety Profile | Mddly toxic by
ingestion. A skin and eye irritant. |
| | ACETOACETIC ACID N-BUTYL ESTER Preparation Products And Raw materials |
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