CHEBI:87683 - isobutyl butyrate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name isobutyl butyrate
ChEBI ID CHEBI:87683
Definition A butyrate ester resulting from the formal condensation of butanoic acid with isobutanol. It is used as a food flavour ingredient for apple, banana, peach and pinapple flavours in ice cream and confectionery.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C8H16O2
Net Charge 0
Average Mass 144.212
Monoisotopic Mass 144.115
InChI InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3
InChIKey RGFNRWTWDWVHDD-UHFFFAOYSA-N
SMILES C(C(=O)OCC(C)C)CC
Metabolite of Species Details
Gallus gallus (NCBI:txid9031) See: PubMed
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.
flavouring agent
A food additive that is used to added improve the taste or odour of a food.
Application(s): flavouring agent
A food additive that is used to added improve the taste or odour of a food.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing isobutyl butyrate (CHEBI:87683) has functional parent isobutanol (CHEBI:46645)
isobutyl butyrate (CHEBI:87683) has role flavouring agent (CHEBI:35617)
isobutyl butyrate (CHEBI:87683) has role metabolite (CHEBI:25212)
isobutyl butyrate (CHEBI:87683) is a butyrate ester (CHEBI:50477)
IUPAC Name
2-methylpropyl butanoate
Synonyms Sources
2-methyl-1-propyl butyrate ChemIDplus
2-methylpropyl butanoate NIST Chemistry WebBook
2-methylpropyl butyrate NIST Chemistry WebBook
butanoic acid, 2-methylpropyl ester ChemIDplus
butanoic acid, isobutyl ester ChemIDplus
butanoic acid, methyl propyl ester NIST Chemistry WebBook
Butyric acid, isobutyl ester HMDB
isobutyl butanoate ChemIDplus
isobutyl butyrate ChemIDplus
isobutyl n-butyrate ChemIDplus
Database Link Database
HMDB0034161 HMDB
View more database links
Registry Numbers Types Sources
1747322 Reaxys Registry Number Reaxys
539-90-2 CAS Registry Number NIST Chemistry WebBook
539-90-2 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
23454028 PubMed citation Europe PMC
27439360 PubMed citation Europe PMC
Last Modified
31 July 2016