Molecular Identity
ethyl acetoacetate
ethyl 3-oxobutanoate
PubChem CID: 8868
Ethyl acetoacetate is an ethyl ester resulting from the formal condensation of the carboxy group of acetoacetic acid with ethanol. It has a role as an antibacterial agent, a flavouring agent and a plant metabolite. It is functionally related to an acetoacetic acid.
2D Structure
Properties
C6H10O3
Molecular Formula
130.14
Molecular Weight
g/mol
130.0630
Exact Mass
Da
0.2
XLogP
Drug-like (Lipinski: < 5)
43.4
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
3
H-Bond Acceptors
117
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
ethyl acetoacetateethyl 3-oxobutanoate141-97-9ethyl acetylacetateethyl 3-oxobutyratediacetic etherButanoic acid, 3-oxo-, ethyl esterAcetoacetic esteracetoacetic acid, ethyl esterethyl acetylacetonate3-oxobutanoic acid ethyl esterActive acetylacetateEthyl acetyl acetateactive acetyl acetateACETOACETIC ACID ETHYL ESTER
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to ethyl acetoacetate
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