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CHEBI:87421 - isobutyl hexanoate
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ChEBI Name
isobutyl hexanoate
ChEBI ID
CHEBI:87421
Definition
A hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C10H20O2
Net Charge
0
Average Mass
172.26460
Monoisotopic Mass
172.14633
InChI
InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
InChIKey
UXUPPWPIGVTVQI-UHFFFAOYSA-N
SMILES
CCCCCC(=O)OCC(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
isobutyl hexanoate (
CHEBI:87421
)
has functional parent
isobutanol (
CHEBI:46645
)
isobutyl hexanoate (
CHEBI:87421
)
has role
metabolite (
CHEBI:25212
)
isobutyl hexanoate (
CHEBI:87421
)
is a
hexanoate ester (
CHEBI:87656
)
IUPAC Name
2-methylpropyl hexanoate
Synonyms
Sources
hexanoic acid 2-methylpropyl ester
ChEBI
isobutyl caproate
ChemIDplus
Manual Xref
Database
HMDB0036228
HMDB
View more database links
Registry Numbers
Types
Sources
105-79-3
CAS Registry Number
NIST Chemistry WebBook
105-79-3
CAS Registry Number
ChemIDplus
6917444
Reaxys Registry Number
Reaxys
Citation
Type
Source
25043208
PubMed citation
Europe PMC
Last Modified
04 September 2015