CHEBI:87413 - phenethyl butyrate

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ChEBI Name phenethyl butyrate
ChEBI ID CHEBI:87413
Definition The butanoate ester of 2-phenylethanol.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C12H16O2
Net Charge 0
Average Mass 192.25420
Monoisotopic Mass 192.11503
InChI InChI=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
InChIKey WFNDDSQUKATKNX-UHFFFAOYSA-N
SMILES CCCC(=O)OCCc1ccccc1
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
butanoic acid 2-phenylethyl ester ChEBI
Phenethyl 2-methylpropanoate ChemIDplus
Manual Xref Database
HMDB0035014 HMDB
View more database links
Registry Numbers Types Sources
103-52-6 CAS Registry Number NIST Chemistry WebBook
103-52-6 CAS Registry Number ChemIDplus
1955788 Reaxys Registry Number Reaxys
Last Modified
28 August 2015