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
Supplier Information
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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.
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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 Waiting for 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