| Identification | Back Directory | [Name]
Acetoacetic Acid | [CAS]
541-50-4 | [Synonyms]
ACETOACETATE
diacetic acid
3-oxobutanate
3-KETOBUTYRATE
acetoaceticaci
Acetoacitic acid
Acetoacetic Acid
acetylacetic acid
3-Oxobutyric acid
Arbidol Impurity 6
3-ketobutyric acid
3-oxobutanoic acid
acetoncarboxylic acid
Butanoic acid, 3-oxo-
beta-ketobutyric acid
Acetonecarboxylic acid
3-ketobutanoic acid 3-oxobutanoic acid | [Molecular Formula]
C4H6O3 | [MOL File]
541-50-4.mol | [Molecular Weight]
102.09 |
| Chemical Properties | Back Directory | [Melting point ]
36-37° | [Boiling point ]
131.37°C (rough estimate) | [density ]
1.1717 (rough estimate) | [refractive index ]
1.4540 (estimate) | [pka]
3.58(at 18℃) | [PH]
3.4(1 mM solution);2.83(10 mM solution);2.3(100 mM solution) | [Water Solubility ]
sol H2O, alcohol | [LogP]
-0.467 (est) |
| Hazard Information | Back Directory | [Uses]
In organic syntheses. | [Definition]
ChEBI: A 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent. | [Reactivity Profile]
Acetone enolate equivalent in alkylations, carbonyl additions, conjugate additions, and diazonium ion coupling reactions[4-7]. | [Synthesis]
Traditionally prepared by base hydrolysis of Ethyl Acetoacetate. A high yield synthesis by acid hydrolysis of Diketene is also reported[1-3].
| [storage]
Handling, Storage, and Precautions: acetoacetic acid is extremely hygroscopic but can be stored under vacuum in a freezer for several weeks with little change. It decomposes rapidly to acetone and carbon dioxide when heated above the melting point. Use in a fume hood.
| [References]
1. Grayson, D. H.; Tuite, M. R. J. JCS(P1) 1986, 2137
2. Grande, K. D.; Rosenfeld, S. M. JOC 1980, 45, 1626.
3. Krueger, R. C. JACS 1952, 74, 5536.
4. Kjonaas, R. A.; Patel, D. D. TL 1984, 25, 5467.
5. Grayson, D. H.; Tuite, M. R. J. JCS(P1) 1986, 2137.
6. Fujii, M.; Terao, Y.; Sekiya, M. CPB 1974, 22, 2675.
7. (a) Parmerter, S. M. OR 1959, 10, 1. (b) Phillips, R. R. OR 1959, 10, 143.
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