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InChI=1S/CH4O/c1-2/h2H,1H3
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CHEBI:87599 - 3-cyano-2-butanone
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ChEBI Name
3-cyano-2-butanone
ChEBI ID
CHEBI:87599
Definition
A methyl ketone that is butan-2-one substituted by a cyano group at position 3.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C5H7NO
Net Charge
0
Average Mass
97.11520
Monoisotopic Mass
97.05276
InChI
InChI=1S/C5H7NO/c1-4(3-6)5(2)7/h4H,1-2H3
InChIKey
AMQCWPDDXYOEER-UHFFFAOYSA-N
SMILES
CC(C#N)C(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
3-cyano-2-butanone (
CHEBI:87599
)
has functional parent
butan-2-one (
CHEBI:28398
)
3-cyano-2-butanone (
CHEBI:87599
)
has role
metabolite (
CHEBI:25212
)
3-cyano-2-butanone (
CHEBI:87599
)
is a
methyl ketone (
CHEBI:51867
)
3-cyano-2-butanone (
CHEBI:87599
)
is a
nitrile (
CHEBI:18379
)
IUPAC Name
2-methyl-3-oxobutanenitrile
Synonym
Source
2-methyl-3-keto-butyronitrile
ChEBI
Registry Number
Type
Source
878249
Reaxys Registry Number
Reaxys
Last Modified
20 August 2015