CHEBI:37079 - 2-methylacetoacetic acid

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ChEBI Name 2-methylacetoacetic acid
ChEBI ID CHEBI:37079
Definition A 3-oxo monocarboxylic acid that is acetoacetic acid which is substituted at position 2 by a methyl group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C5H8O3
Net Charge 0
Average Mass 116.11522
Monoisotopic Mass 116.04734
InChI InChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)
InChIKey GCXJINGJZAOJHR-UHFFFAOYSA-N
SMILES CC(C(C)=O)C(O)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 2-methylacetoacetic acid (CHEBI:37079) has functional parent acetoacetic acid (CHEBI:15344)
2-methylacetoacetic acid (CHEBI:37079) has functional parent butyric acid (CHEBI:30772)
2-methylacetoacetic acid (CHEBI:37079) is a 3-oxo monocarboxylic acid (CHEBI:47881)
2-methylacetoacetic acid (CHEBI:37079) is conjugate acid of 2-methylacetoacetate (CHEBI:19680)
Incoming benzyl 2-methyl-3-oxobutanoate (CHEBI:16079) has functional parent 2-methylacetoacetic acid (CHEBI:37079)
2-methylacetoacetate (CHEBI:19680) is conjugate base of 2-methylacetoacetic acid (CHEBI:37079)
IUPAC Name
2-methyl-3-oxobutanoic acid
Synonym Source
2-Methyl-3-oxo-butyric acid ChemIDplus
Registry Numbers Types Sources
1209561 Beilstein Registry Number Beilstein
2382-59-4 CAS Registry Number ChemIDplus
Last Modified
23 October 2015