hexyl hexanoate (CHEBI:156492)

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ChEBI Name	hexyl hexanoate

ChEBI ID	CHEBI:156492

Definition	A hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with hexan-1-ol. It is a constituent found in passion fruit, apples, strawberries and wine.

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

Submitter	Kristian Axelsen

Supplier Information

Download	Molfile XML SDF

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Formula

C12H24O2

Net Charge

Average Mass

200.322

Monoisotopic Mass

200.17763

InChI

InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3

InChIKey

NCDCLPBOMHPFCV-UHFFFAOYSA-N

SMILES

CCCCCCOC(=O)CCCCC

Metabolite of Species	Details
Selaginella doederleinii (NCBI:txid186426)	See: PubMed
Fragaria x ananassa (NCBI:txid3747)	Found in fruit (BTO:0000486). See: PubMed
Malus domestica (NCBI:txid3750)	See: PubMed
Bursera schlechtendalii (NCBI:txid80325)	See: PubMed

Roles Classification
Biological Role(s):	plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. volatile oil component Any plant metabolite that is found naturally as a component of a volatile oil. 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. fragrance A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.

ChEBI Ontology
Outgoing	hexyl hexanoate (CHEBI:156492) has functional parent hexan-1-ol (CHEBI:87393) hexyl hexanoate (CHEBI:156492) has role flavouring agent (CHEBI:35617) hexyl hexanoate (CHEBI:156492) has role fragrance (CHEBI:48318) hexyl hexanoate (CHEBI:156492) has role plant metabolite (CHEBI:76924) hexyl hexanoate (CHEBI:156492) has role volatile oil component (CHEBI:27311) hexyl hexanoate (CHEBI:156492) is a hexanoate ester (CHEBI:87656)

IUPAC Name

hexyl hexanoate

Last Modified

11 September 2020