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CHEBI:87409 - phenethyl isobutyrate

ChEBI IDCHEBI:87409
ChEBI Namephenethyl isobutyrate
Stars
DefinitionA carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid.
Last Modified28 August 2015
Submitternamrata
DownloadsMolfile
FormulaC12H16O2
Net Charge0
Average Mass192.258
Monoisotopic Mass192.11503
SMILESCC(C)C(=O)OCCc1ccccc1
InChIInChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyJDQVBGQWADMTAM-UHFFFAOYSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
phenethyl isobutyrate (CHEBI:87409) has functional parent 2-phenylethanol (CHEBI:49000)
phenethyl isobutyrate (CHEBI:87409) has functional parent isobutyric acid (CHEBI:16135)
phenethyl isobutyrate (CHEBI:87409) has role metabolite (CHEBI:25212)
phenethyl isobutyrate (CHEBI:87409) is a carboxylic ester (CHEBI:33308)
IUPAC Name 
2-phenylethyl 2-methylpropanoate
Synonyms  Source
β-phenylethyl isobutyrateNIST Chemistry WebBook
benzylcarbinol isobutyrateNIST Chemistry WebBook
Registry NumbersSources
Reaxys:2330243Reaxys
CAS:103-48-0ChemIDplus
CAS:103-48-0NIST Chemistry WebBook