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CHEBI:87413 - phenethyl butyrate

ChEBI IDCHEBI:87413
ChEBI Namephenethyl butyrate
Stars
DefinitionThe butanoate ester of 2-phenylethanol.
Last Modified28 August 2015
Submitternamrata
DownloadsMolfile
FormulaC12H16O2
Net Charge0
Average Mass192.258
Monoisotopic Mass192.11503
SMILESCCCC(=O)OCCc1ccccc1
InChIInChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyWFNDDSQUKATKNX-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 butyrate (CHEBI:87413) has functional parent 2-phenylethanol (CHEBI:49000)
phenethyl butyrate (CHEBI:87413) has role metabolite (CHEBI:25212)
phenethyl butyrate (CHEBI:87413) is a butyrate ester (CHEBI:50477)
IUPAC Name 
2-phenylethyl butanoate
Synonyms  Source
butanoic acid 2-phenylethyl esterChEBI
Phenethyl 2-methylpropanoateChemIDplus
Manual XrefsDatabases
HMDB0035014HMDB
Registry NumbersSources
Reaxys:1955788Reaxys
CAS:103-52-6ChemIDplus
CAS:103-52-6NIST Chemistry WebBook