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CHEBI:37079 - 2-methylacetoacetic acid

ChEBI IDCHEBI:37079
ChEBI Name2-methylacetoacetic acid
Stars
DefinitionA 3-oxo monocarboxylic acid that is acetoacetic acid which is substituted at position 2 by a methyl group.
Last Modified23 October 2015
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC5H8O3
Net Charge0
Average Mass116.116
Monoisotopic Mass116.04734
SMILESCC(=O)C(C)C(=O)O
InChIInChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)
InChIKeyGCXJINGJZAOJHR-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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 acidChemIDplus
Registry NumbersSources
Beilstein:1209561Beilstein
CAS:2382-59-4ChemIDplus