CHEBI:87500 - isobutyl benzoate

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ChEBI Name isobutyl benzoate
Definition A benzoate ester obtained by the formal condensation of benzoic acid with isobutanol.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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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
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.
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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)
2-methylpropyl benzoate
Synonym Source
benzoic acid isobutyl ester ChEBI
Manual Xref Database
HMDB0040583 HMDB
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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 Waiting for Citations Type Source
8005463 PubMed citation Europe PMC
Last Modified
17 August 2015