ACETOACETIC ACID N-BUTYL ESTER
- CAS NO.：591-60-6
- Empirical Formula: C8H14O3
- Molecular Weight: 158.2
- MDL number: MFCD00059252
- EINECS: 209-722-2
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-12-18 14:15:30
What is ACETOACETIC ACID N-BUTYL ESTER?
Chemical properties
Colorless liquid. Insoluble in water; solu- ble in alcohol and ether. Combustible.
The Uses of ACETOACETIC ACID N-BUTYL ESTER
Intermediate in synthesis of metal derivatives, dyestuffs, pharmaceuticals, flavoring.
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.
Properties of ACETOACETIC ACID N-BUTYL ESTER
| Melting point: | -35.6°C |
| Boiling point: | 223.28°C (rough estimate) |
| Density | 0.98 |
| refractive index | 1.4250-1.4290 |
| FEMA | 2176 | BUTYL ACETOACETATE |
| Flash point: | 85 °C |
| pka | 10.68±0.46(Predicted) |
| form | clear liquid |
| color | Colorless to Almost colorless |
| Odor | at 10.00 % in dipropylene glycol. sweet fruity brandy fermented |
| JECFA Number | 596 |
| InChI | InChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3 |
| EPA Substance Registry System | Butanoic acid, 3-oxo-, butyl ester (591-60-6) |
Safety information for ACETOACETIC ACID N-BUTYL ESTER
| Signal word | Warning |
| GHS Hazard Statements |
H227:Flammable liquids |
| Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P280:Wear protective gloves/protective clothing/eye protection/face protection. P370+P378:In case of fire: Use … for extinction. P403+P235:Store in a well-ventilated place. Keep cool. P501:Dispose of contents/container to..… |
Computed Descriptors for ACETOACETIC ACID N-BUTYL ESTER
| InChIKey | REIYHFWZISXFKU-UHFFFAOYSA-N |
| SMILES | C(OCCCC)(=O)CC(=O)C |
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