CHEBI:87409 - phenethyl isobutyrate

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ChEBI Name phenethyl isobutyrate
ChEBI ID CHEBI:87409
Definition A carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid.
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/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey JDQVBGQWADMTAM-UHFFFAOYSA-N
SMILES CC(C)C(=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.
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ChEBI Ontology
Outgoing 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 Sources
benzylcarbinol isobutyrate NIST Chemistry WebBook
β-phenylethyl isobutyrate NIST Chemistry WebBook
Registry Numbers Types Sources
103-48-0 CAS Registry Number NIST Chemistry WebBook
103-48-0 CAS Registry Number ChemIDplus
2330243 Reaxys Registry Number Reaxys
Last Modified
28 August 2015