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Record Information
Version1.0
Creation Date2016-05-19 01:33:15 UTC
Update Date2016-11-09 01:09:16 UTC
Accession NumberCHEM004042
Identification
Common NameIsobutyronitrile
ClassSmall Molecule
DescriptionAn aliphatic nitrile that is acetonitrile in which two of the hydrogens have been replaced by methyl groups.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
1-Cyano-1-methylethaneChEBI
2-CyanopropaneChEBI
2-Methylpropane nitrileChEBI
2-MethylpropanenitrileChEBI
2-MethylpropionitrileChEBI
alpha-MethylpropanenitrileChEBI
DimethylacetonitrileChEBI
Isopropyl cyanideChEBI
Isopropyl nitrileChEBI
IsopropylnitrileChEBI
a-MethylpropanenitrileGenerator
Α-methylpropanenitrileGenerator
IsobutyronitrileMetaCyc
Chemical FormulaC4H7N
Average Molecular Mass69.107 g/mol
Monoisotopic Mass69.058 g/mol
CAS Registry Number78-82-0
IUPAC Name2-methylpropanenitrile
Traditional Nameisobutyronitrile
SMILESCC(C)C#N
InChI IdentifierInChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3
InChI KeyLRDFRRGEGBBSRN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic cyanides
Direct ParentNitriles
Alternative Parents
Substituents
  • Nitrile
  • Carbonitrile
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility30.3 g/LALOGPS
logP0.5ALOGPS
logP1.08ChemAxon
logS-0.36ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity20.82 m³·mol⁻¹ChemAxon
Polarizability8.04 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-4cff58ff8c6afc3e48cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-c038a1d1d275ae6de5beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-9000000000-4c918760a9f19579ad2aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-d90e70a46f4925189d05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-e87b2915961002b2976aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-72d9b653bba7c3a1b6ecView in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkIsopropyl_cyanide
Chemspider IDNot Available
ChEBI ID28638
PubChem Compound ID6559
Kegg Compound IDC02420
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17644641
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22945851
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=508302