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CHEBI:180667 - isovaleronitrile
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ChEBI Name
isovaleronitrile
ChEBI ID
CHEBI:180667
Definition
An aliphatic nitrile that is 2-methylpropane substituted by a cyano group at position 1.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
Naama Menda
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Formula
C5H9N
Net Charge
0
Average Mass
83.134
Monoisotopic Mass
83.07350
InChI
InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
InChIKey
QHDRKFYEGYYIIK-UHFFFAOYSA-N
SMILES
CC(C)CC#N
Metabolite of Species
Details
Oenothera biennis
(NCBI:txid3942)
Found in leaf
(BTO:0000713)
. See:
PubMed
Taraxacum
(NCBI:txid49743)
See:
DOI
Roles Classification
Biological Role
(s):
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
isovaleronitrile (
CHEBI:180667
)
has role
plant metabolite (
CHEBI:76924
)
isovaleronitrile (
CHEBI:180667
)
is a
aliphatic nitrile (
CHEBI:80291
)
isovaleronitrile (
CHEBI:180667
)
is a
volatile organic compound (
CHEBI:134179
)
IUPAC Name
3-methylbutanenitrile
Synonyms
Sources
1-cyano-2-methylpropane
NIST Chemistry WebBook
3-methylbutylnitrile
NIST Chemistry WebBook
3-methylbutyronitrile
ChemIDplus
isoamylnitrile
ChemIDplus
isobutyl cyanide
ChemIDplus
isobutylnitrile
ChEBI
isopentane nitrile
ChemIDplus
Manual Xrefs
Databases
11743
ChemSpider
CPD-22475
MetaCyc
FDB004309
FooDB
HMDB0302369
HMDB
View more database links
Registry Numbers
Types
Sources
1734239
Reaxys Registry Number
Reaxys
625-28-5
CAS Registry Number
NIST Chemistry WebBook
625-28-5
CAS Registry Number
ChemIDplus
Citations
Types
Sources
10601860
PubMed citation
Europe PMC
18804061
PubMed citation
Europe PMC
22925912
PubMed citation
Europe PMC
26605856
PubMed citation
Europe PMC
29488452
PubMed citation
Europe PMC
30348089
PubMed citation
Europe PMC
32302809
PubMed citation
Europe PMC
8768320
PubMed citation
Europe PMC
8855219
PubMed citation
Europe PMC
9237372
PubMed citation
Europe PMC
Last Modified
05 October 2021