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CHEBI:16079 - benzyl 2-methyl-3-oxobutanoate

ChEBI IDCHEBI:16079
ChEBI Namebenzyl 2-methyl-3-oxobutanoate
Stars
DefinitionA benzyl ester obtained by the formal condensation of the carboxy group of 2-methylacetoacetic acid with the hydroxy group of benzyl alcohol.
Secondary ChEBI IDsCHEBI:3052, CHEBI:13887, CHEBI:22741
Last Modified13 November 2017
DownloadsMolfile
FormulaC12H14O3
Net Charge0
Average Mass206.241
Monoisotopic Mass206.09429
SMILESCC(=O)C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
InChIKeyOKNHVWOSKITDKX-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
benzyl 2-methyl-3-oxobutanoate (CHEBI:16079) has functional parent 2-methylacetoacetic acid (CHEBI:37079)
benzyl 2-methyl-3-oxobutanoate (CHEBI:16079) is a benzyl ester (CHEBI:90628)
benzyl 2-methyl-3-oxobutanoate (CHEBI:16079) is a fatty acid ester (CHEBI:35748)
benzyl 2-methyl-3-oxobutanoate (CHEBI:16079) is a methyl ketone (CHEBI:51867)
benzyl 2-methyl-3-oxobutanoate (CHEBI:16079) is a β-ketoester (CHEBI:51849)
IUPAC Name 
benzyl 2-methyl-3-oxobutanoate
Synonym  Source
Benzyl 2-methyl-3-oxobutanoateKEGG COMPOUND
UniProt Name  Source
benzyl 2-methyl-3-oxobutanoateUniProt
Manual XrefsDatabases
C04000KEGG COMPOUND
C04000KEGG COMPOUND
Registry NumbersSources
Reaxys:2417095Reaxys