Acetoacetic acid
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Acetoacetic acid
structure -
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CAS No:
541-50-4
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Formula:
C4H6O3
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Chemical Name:
Acetoacetic acid
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Synonyms:
Butanoic acid,3-oxo-;Acetoacetic acid;3-Oxobutanoic acid;Acetic acid,acetyl-;Acetonecarboxylic acid;Acetylacetic acid;Diacetic acid;3-Oxobutyric acid;3-Ketobutyric acid;3-Acetonedicarboxylic acid;161879-89-6
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CAS No:
Description
ChEBI: A 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent.
Solid
Acetoacetic acid is a 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent. It has a role as a metabolite. It is a ketone body and a 3-oxo fatty acid. It derives from a butyric acid. It is a conjugate acid of an acetoacetate. It is a tautomer of a 3-hydroxy-3-butenoic acid.
Characteristics
54.37000
0.05010
Solid
1.182g/cm3
36.5 °C
80 °C @ Press: 20 Torr
111.8ºC
1.427
1000 mg/mL at 20 °C
3.59(at 0 °C)
3.59 (at 0 °C)
Acetoacetic acid Use and Manufacturing
From the hydrolysis of ethyl acetoacetate.
In organic syntheses.
Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
Computed Properties
Molecular Weight:102.09
XLogP3:-0.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:102.031694049
Monoisotopic Mass:102.031694049
Topological Polar Surface Area:54.4
Heavy Atom Count:7
Complexity:95.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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