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CHEBI:87500 - isobutyl benzoate
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ChEBI Name
isobutyl benzoate
ChEBI ID
CHEBI:87500
Definition
A benzoate ester obtained by the formal condensation of benzoic acid with isobutanol.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C11H14O2
Net Charge
0
Average Mass
178.22770
Monoisotopic Mass
178.09938
InChI
InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey
KYZHGEFMXZOSJN-UHFFFAOYSA-N
SMILES
CC(C)COC(=O)c1ccccc1
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
isobutyl benzoate (
CHEBI:87500
)
has functional parent
benzoic acid (
CHEBI:30746
)
isobutyl benzoate (
CHEBI:87500
)
has functional parent
isobutanol (
CHEBI:46645
)
isobutyl benzoate (
CHEBI:87500
)
has role
metabolite (
CHEBI:25212
)
isobutyl benzoate (
CHEBI:87500
)
is a
benzoate ester (
CHEBI:36054
)
IUPAC Name
2-methylpropyl benzoate
Synonym
Source
benzoic acid isobutyl ester
ChEBI
Manual Xref
Database
HMDB0040583
HMDB
View more database links
Registry Numbers
Types
Sources
120-50-3
CAS Registry Number
ChemIDplus
120-50-3
CAS Registry Number
NIST Chemistry WebBook
2045961
Reaxys Registry Number
Reaxys
Citation
Type
Source
8005463
PubMed citation
Europe PMC
Last Modified
17 August 2015