CHEBI:87490 - hexyl octanoate

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ChEBI Name hexyl octanoate
ChEBI ID CHEBI:87490
Definition An octanoate ester obtained by the formal condensation of octanoic acid with hexan-1-ol.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C14H28O2
Net Charge 0
Average Mass 228.37090
Monoisotopic Mass 228.20893
InChI InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
InChIKey PBGWNXWNCSSXCO-UHFFFAOYSA-N
SMILES CCCCCCCC(=O)OCCCCCC
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.
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ChEBI Ontology
Outgoing hexyl octanoate (CHEBI:87490) has functional parent hexan-1-ol (CHEBI:87393)
hexyl octanoate (CHEBI:87490) has role plant metabolite (CHEBI:76924)
hexyl octanoate (CHEBI:87490) is a octanoate ester (CHEBI:87657)
IUPAC Name
hexyl octanoate
Synonyms Sources
Hexyl caprylate ChemIDplus
hexyl octanoate UniProt
Hexyl octylate ChemIDplus
Registry Numbers Types Sources
1117-55-1 CAS Registry Number NIST Chemistry WebBook
1117-55-1 CAS Registry Number ChemIDplus
1769635 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
19623973 PubMed citation Europe PMC
IND22076470 Agricola citation Europe PMC
Last Modified
24 September 2020