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CHEBI:31988 - phenethyl acetate

Default Structure
ChEBI IDCHEBI:31988
ChEBI Namephenethyl acetate
Stars
DefinitionThe acetate ester of 2-phenylethanol.
Last Modified21 July 2020
DownloadsMolfile
FormulaC10H12O2
Net Charge0
Average Mass164.204
Monoisotopic Mass164.08373
SMILESCC(=O)OCCc1ccccc1
InChIInChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyMDHYEMXUFSJLGV-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Saccharomyces cerevisiae (ncbitaxon:4932) - PubMed (24678285) Source: yeast.sf.net
Roles Classification
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Saccharomyces cerevisiae metabolite  Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).
ChEBI Ontology
Outgoing Relation(s)
phenethyl acetate (CHEBI:31988) has functional parent 2-phenylethanol (CHEBI:49000)
phenethyl acetate (CHEBI:31988) has role Saccharomyces cerevisiae metabolite (CHEBI:75772)
phenethyl acetate (CHEBI:31988) has role metabolite (CHEBI:25212)
phenethyl acetate (CHEBI:31988) is a acetate ester (CHEBI:47622)
IUPAC Name 
2-phenylethyl acetate
Synonyms  Source
2-phenethyl acetateNIST Chemistry WebBook
2-Phenylethyl acetateKEGG COMPOUND
acetic acid, 2-phenylethyl esterChemIDplus
acetic acid, phenethyl esterChemIDplus
acetic acid β-phenylethyl esterNIST Chemistry WebBook
benzylcarbinyl acetateChemIDplus
UniProt Name  Source
phenethyl acetateUniProt
Manual XrefsDatabases
C12303KEGG COMPOUND
HMDB0033945HMDB
Registry NumbersSources
Reaxys:638179Reaxys
CAS:103-45-7KEGG COMPOUND
CAS:103-45-7NIST Chemistry WebBook
CAS:103-45-7ChemIDplus
Citations