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CHEBI:64437 - 4-oxo-4-phenylbutyric acid

ChEBI IDCHEBI:64437
ChEBI Name4-oxo-4-phenylbutyric acid
Stars
DefinitionA 4-oxo monocarboxylic acid that is butyric acid bearing oxo and phenyl substituents at position 4.
Last Modified30 April 2012
SubmitterSteve
DownloadsMolfile
FormulaC10H10O3
Net Charge0
Average Mass178.187
Monoisotopic Mass178.06299
SMILESO=C(O)CCC(=O)c1ccccc1
InChIInChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
InChIKeyKMQLIDDEQAJAGJ-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
hapten  Any substance capable of eliciting an immune response only when attached to a large carrier such as a protein. Examples include dinitrophenols; oligosaccharides; peptides; and heavy metals.
ChEBI Ontology
Outgoing Relation(s)
4-oxo-4-phenylbutyric acid (CHEBI:64437) has functional parent butyric acid (CHEBI:30772)
4-oxo-4-phenylbutyric acid (CHEBI:64437) has role hapten (CHEBI:59174)
4-oxo-4-phenylbutyric acid (CHEBI:64437) is a 4-oxo monocarboxylic acid (CHEBI:35950)
IUPAC Name 
4-oxo-4-phenylbutanoic acid
Synonyms  Source
3-Benzoylpropionic acidChemIDplus
3-Benzoylpropanoic acidChemIDplus
beta-Benzoylpropionic acidChemIDplus
Benzoylpropionic acidChemIDplus
Registry NumbersSources
Reaxys:639757Reaxys
CAS:2051-95-8ChemIDplus
Citations