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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:87365 - propyl hexanoate
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ChEBI Ontology
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ChEBI Name
propyl hexanoate
ChEBI ID
CHEBI:87365
Definition
A hexanoate ester obtained by the formal condensation of the carboxy group of hexanoic acid (caproic acid) with propan-1-ol.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C9H18O2
Net Charge
0
Average Mass
158.23800
Monoisotopic Mass
158.13068
InChI
InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
InChIKey
HTUIWRWYYVBCFT-UHFFFAOYSA-N
SMILES
CCCCCC(=O)OCCC
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
propyl hexanoate (
CHEBI:87365
)
has functional parent
propan-1-ol (
CHEBI:28831
)
propyl hexanoate (
CHEBI:87365
)
has role
metabolite (
CHEBI:25212
)
propyl hexanoate (
CHEBI:87365
)
is a
hexanoate ester (
CHEBI:87656
)
IUPAC Name
propyl hexanoate
Synonyms
Sources
caproic acid propyl ester
ChEBI
caproyl acid propyl ester
ChEBI
hexanoic acid propyl ester
ChEBI
n-propyl hexanoaten
NIST Chemistry WebBook
propyl caproate
ChEBI
Registry Numbers
Types
Sources
1752238
Reaxys Registry Number
Reaxys
626-77-7
CAS Registry Number
NIST Chemistry WebBook
626-77-7
CAS Registry Number
ChemIDplus
Last Modified
23 October 2015