butyl hexanoate (CHEBI:89561)

ChEBI > Main

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name	butyl hexanoate

ChEBI ID	CHEBI:89561

Definition	A hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with butan-1-ol. It is a volatile compound found in apples and peaches.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

more structures >>

Formula

C10H20O2

Net Charge

Average Mass

172.268

Monoisotopic Mass

172.14633

InChI

InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3

InChIKey

RPRPDTXKGSIXMD-UHFFFAOYSA-N

SMILES

CCCCCC(=O)OCCCC

Metabolite of Species	Details
Crataegus mollis (NCBI:txid36593)	See: PubMed
Cerasus humilis (NCBI:txid434060)	See: PubMed
Homo sapiens (NCBI:txid9606)	Found in faeces (UBERON:0001988). See: PubMed

Roles Classification
Biological Role(s):	flavouring agent A food additive that is used to added improve the taste or odour of a food. human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. insect attractant A chemical that attracts insects.

Application(s):	flavouring agent A food additive that is used to added improve the taste or odour of a food.

ChEBI Ontology
Outgoing	butyl hexanoate (CHEBI:89561) has functional parent butan-1-ol (CHEBI:28885) butyl hexanoate (CHEBI:89561) has role flavouring agent (CHEBI:35617) butyl hexanoate (CHEBI:89561) has role human metabolite (CHEBI:77746) butyl hexanoate (CHEBI:89561) has role insect attractant (CHEBI:24850) butyl hexanoate (CHEBI:89561) has role plant metabolite (CHEBI:76924) butyl hexanoate (CHEBI:89561) is a hexanoate ester (CHEBI:87656) butyl hexanoate (CHEBI:89561) is a volatile organic compound (CHEBI:134179)

IUPAC Name

butyl hexanoate

Last Modified

10 September 2020