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> Main
CHEBI:50139 - heptan-3-one
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ChEBI Name
heptan-3-one
ChEBI ID
CHEBI:50139
Definition
A dialkyl ketone with butyl and ethyl as the two alkyl groups.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C7H14O
Net Charge
0
Average Mass
114.18546
Monoisotopic Mass
114.10447
InChI
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
InChIKey
NGAZZOYFWWSOGK-UHFFFAOYSA-N
SMILES
CCCCC(=O)CC
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):
biomarker
A substance used as an indicator of a biological state.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
heptan-3-one (
CHEBI:50139
)
has role
biomarker (
CHEBI:59163
)
heptan-3-one (
CHEBI:50139
)
has role
metabolite (
CHEBI:25212
)
heptan-3-one (
CHEBI:50139
)
is a
dialkyl ketone (
CHEBI:18044
)
Incoming
6-(dimethylamino)-4,4-diphenylheptan-3-one (
CHEBI:167309
)
has functional parent
heptan-3-one (
CHEBI:50139
)
IUPAC Name
heptan-3-one
Synonyms
Sources
3-Heptanone
ChemIDplus
Äthylbutylketon
ChemIDplus
Butyl ethyl ketone
ChemIDplus
Ethyl n-butyl ketone
ChemIDplus
Ethyl-n-butyl ketone
ChemIDplus
Ethylbutylcetone
ChemIDplus
n-Butyl ethyl ketone
ChemIDplus
Manual Xrefs
Databases
3-Heptanone
Wikipedia
HMDB0031482
HMDB
View more database links
Registry Numbers
Types
Sources
106-35-4
CAS Registry Number
NIST Chemistry WebBook
106-35-4
CAS Registry Number
ChemIDplus
506161
Reaxys Registry Number
Reaxys
506161
Beilstein Registry Number
Beilstein
Citations
Types
Sources
22284503
PubMed citation
Europe PMC
23870484
PubMed citation
Europe PMC
Last Modified
22 January 2021