Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:87413 - phenethyl butyrate
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
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
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
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