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:87536 - 3-methylbutyl octanoate
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
3-methylbutyl octanoate
ChEBI ID
CHEBI:87536
Definition
A fatty acid ester obtained by the formal condensation of isoamylol with caprylic acid.
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
C13H26O2
Net Charge
0
Average Mass
214.34430
Monoisotopic Mass
214.19328
InChI
InChI=1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3
InChIKey
XKWSWANXMRXDES-UHFFFAOYSA-N
SMILES
CCCCCCCC(=O)OCCC(C)C
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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
3-methylbutyl octanoate (
CHEBI:87536
)
has functional parent
isoamylol (
CHEBI:15837
)
3-methylbutyl octanoate (
CHEBI:87536
)
has functional parent
octanoic acid (
CHEBI:28837
)
3-methylbutyl octanoate (
CHEBI:87536
)
has role
metabolite (
CHEBI:25212
)
3-methylbutyl octanoate (
CHEBI:87536
)
is a
fatty acid ester (
CHEBI:35748
)
IUPAC Name
3-methylbutyl octanoate
Synonyms
Sources
isoamyl caprylate
ChEBI
isoamyl octanoate
ChEBI
isopentyl octanoate
ChEBI
octanoic acid isopentyl ester
ChEBI
Manual Xref
Database
HMDB0038729
HMDB
View more database links
Registry Numbers
Types
Sources
1767760
Reaxys Registry Number
Reaxys
2035-99-6
CAS Registry Number
NIST Chemistry WebBook
2035-99-6
CAS Registry Number
ChemIDplus
Citation
Type
Source
25307564
PubMed citation
Europe PMC
Last Modified
18 August 2015