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> Main
CHEBI:87542 - 3-methylbutyl hexanoate
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ChEBI Ontology
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ChEBI Name
3-methylbutyl hexanoate
ChEBI ID
CHEBI:87542
Definition
A fatty acid ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with the alcoholic hydroxy group of 3-methylbutan-1-ol (isoamylol).
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This entity has been manually annotated by the ChEBI Team.
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Formula
C11H22O2
Net Charge
0
Average Mass
186.29120
Monoisotopic Mass
186.16198
InChI
InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
InChIKey
XVSZRAWFCDHCBP-UHFFFAOYSA-N
SMILES
CCCCCC(=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.
Application
(s):
fragrance
A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
3-methylbutyl hexanoate (
CHEBI:87542
)
has functional parent
isoamylol (
CHEBI:15837
)
3-methylbutyl hexanoate (
CHEBI:87542
)
has role
fragrance (
CHEBI:48318
)
3-methylbutyl hexanoate (
CHEBI:87542
)
has role
metabolite (
CHEBI:25212
)
3-methylbutyl hexanoate (
CHEBI:87542
)
is a
hexanoate ester (
CHEBI:87656
)
IUPAC Name
3-methylbutyl hexanoate
Synonyms
Sources
3-methylbutyl caproate
ChEBI
isoamyl caproate
ChemIDplus
isoamyl hexanoate
ChemIDplus
isopentyl caproate
ChemIDplus
isopentyl hexanoate
ChemIDplus
Manual Xrefs
Databases
CN101513250
Patent
HMDB0033618
HMDB
View more database links
Registry Numbers
Types
Sources
1760611
Reaxys Registry Number
Reaxys
2198-61-0
CAS Registry Number
NIST Chemistry WebBook
2198-61-0
CAS Registry Number
ChemIDplus
Citation
Type
Source
24333641
PubMed citation
Europe PMC
Last Modified
04 September 2015