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InChI=1S/CH4O/c1-2/h2H,1H3
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CHEBI:87434 - 2-octanone
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ChEBI Ontology
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ChEBI Name
2-octanone
ChEBI ID
CHEBI:87434
Definition
A methyl ketone that is octane substituted by an oxo group at position 2.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C8H16O
Net Charge
0
Average Mass
128.21200
Monoisotopic Mass
128.12012
InChI
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
InChIKey
ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
SMILES
CCCCCCC(C)=O
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
2-octanone (
CHEBI:87434
)
has role
metabolite (
CHEBI:25212
)
2-octanone (
CHEBI:87434
)
is a
methyl ketone (
CHEBI:51867
)
IUPAC Name
octan-2-one
Synonyms
Sources
2-octanone
UniProt
n
-hexyl methyl ketone
ChEBI
Manual Xref
Database
HMDB0031294
HMDB
View more database links
Registry Numbers
Types
Sources
111-13-7
CAS Registry Number
ChemIDplus
111-13-7
CAS Registry Number
NIST Chemistry WebBook
635843
Reaxys Registry Number
Reaxys
Citation
Type
Source
25808206
PubMed citation
Europe PMC
Last Modified
03 August 2021