Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:87490 - hexyl octanoate
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
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
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
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.
View more via ChEBI Ontology
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
Types
Sources
19623973
PubMed citation
Europe PMC
IND22076470
Agricola citation
Europe PMC
Last Modified
24 September 2020