Basic information
- CAS
141-81-1- Standard SMILES
CC(=O)CC(=O)[O-]- InChIKey
WDJHALXBUFZDSR-UHFFFAOYSA-M- Molecular formula
- C4H5O3-
- Average molar mass
- 101.08 g/mol
- Monoisotopic mass
- 101.0244176
Overview
Acetoacetate is a 3-oxo monocarboxylic acid anion that is the conjugate base of acetoacetic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It is functionally related to a butyrate. It is a conjugate base of an acetoacetic acid.
Names & identifiers
- Preferred name
- Acetoacetate
- IUPAC
- 3-oxobutanoate
Names & synonyms
acetoacetate3-oxobutanoateoxobutyrateCHEBI:13705RefChem:914968Acetoacetate ion(1-)141-81-1Butanoic acid, 3-oxo-, ion(1-)3-oxobutanateGTPL4522CHEMBL2074691DTXSID6040955
Show more names
WDJHALXBUFZDSR-UHFFFAOYSA-MBDBM50390990c0069Q21559339
Database identifiers
- CAS
141-81-1- PubChem CID
- 6971017
- DTXSID
DTXSID6040955- ChEBI
CHEBI:13705
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 57.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- -1
- Complexity
- 89.6
Related reactions
25 records
Compound notes
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