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> Main
CHEBI:81257 - 3-phenylpropyl acetate
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ChEBI Ontology
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ChEBI Name
3-phenylpropyl acetate
ChEBI ID
CHEBI:81257
Definition
The acetate ester of 3-phenylpropan-1-ol.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C11H14O2
Net Charge
0
Average Mass
178.228
Monoisotopic Mass
178.09938
InChI
InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKey
JRJGKUTZNBZHNK-UHFFFAOYSA-N
SMILES
C(CCOC(C)=O)C1=CC=CC=C1
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.
Application
(s):
fragrance
A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
3-phenylpropyl acetate (
CHEBI:81257
)
has role
fragrance (
CHEBI:48318
)
3-phenylpropyl acetate (
CHEBI:81257
)
has role
metabolite (
CHEBI:25212
)
3-phenylpropyl acetate (
CHEBI:81257
)
is a
acetate ester (
CHEBI:47622
)
3-phenylpropyl acetate (
CHEBI:81257
)
is a
benzenes (
CHEBI:22712
)
IUPAC Name
3-phenylpropyl acetate
Manual Xref
Database
C17663
KEGG COMPOUND
View more database links
Registry Numbers
Types
Sources
122-72-5
CAS Registry Number
KEGG COMPOUND
122-72-5
CAS Registry Number
NIST Chemistry WebBook
122-72-5
CAS Registry Number
ChemIDplus
744307
Reaxys Registry Number
Reaxys
Citations
Types
Sources
21417409
PubMed citation
Europe PMC
22414651
PubMed citation
Europe PMC
Last Modified
01 September 2015