ContaminantDB: Isobutyronitrile

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:33:15 UTC

Update Date

2026-08-22 18:28:28 UTC

Accession Number

CHEM004042

Identification

Common Name

Isobutyronitrile

Class

Small Molecule

Description

Isobutyronitrile is an organic compound with the chemical formula C4H7N and an average molecular weight of 69.11 g/mol. Isobutyronitrile belongs to the organic cyanides, a subclass of organonitrogen compounds within the organic compounds. This substance is found in or released from 22 recorded sources across several diverse categories. Within electrical and electronic equipment, it is associated with antennas, auxiliary devices, communication cables or conductors, electric switches, and conductors or conductive bodies characterised by the conductive materials. In the realm of household cleaning and consumer products, it is identified in soap detergents, perfumes within detergents and soaps, bleaching agents, cigar cigarettes, and tobacco smoke filters. Furthermore, isobutyronitrile is linked to food preservation and the processing of meats within food, food processing and cookware. It is also found in building and construction materials, specifically in stairs and ramps.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Cyano-1-methylethane	ChEBI
2-Cyanopropane	ChEBI
2-Methylpropane nitrile	ChEBI
2-Methylpropanenitrile	ChEBI
2-Methylpropionitrile	ChEBI
alpha-Methylpropanenitrile	ChEBI
Dimethylacetonitrile	ChEBI
Isopropyl cyanide	ChEBI
Isopropyl nitrile	ChEBI
Isopropylnitrile	ChEBI
a-Methylpropanenitrile	Generator
Α-methylpropanenitrile	Generator
Isobutyronitrile	MetaCyc

Chemical Formula

C₄H₇N

Average Molecular Mass

69.107 g/mol

Monoisotopic Mass

69.058 g/mol

CAS Registry Number

78-82-0

IUPAC Name

2-methylpropanenitrile

Traditional Name

isobutyronitrile

SMILES

CC(C)C#N

InChI Identifier

InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3

InChI Key

LRDFRRGEGBBSRN-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.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Organic cyanides

Direct Parent

Nitriles

Alternative Parents

Substituents

Nitrile
Carbonitrile
Organopnictogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

aliphatic nitrile (CHEBI:28638 )
a small molecule (CPD-4864 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	30.3 g/L	ALOGPS
logP	0.5	ALOGPS
logP	1.08	ChemAxon
logS	-0.36	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.79 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	20.82 m³·mol⁻¹	ChemAxon
Polarizability	8.04 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-4cff58ff8c6afc3e48cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-c038a1d1d275ae6de5be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-9000000000-4c918760a9f19579ad2a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9000000000-d90e70a46f4925189d05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-e87b2915961002b2976a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-72d9b653bba7c3a1b6ec	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Isopropyl_cyanide

Chemspider ID

Not Available

ChEBI ID

28638

PubChem Compound ID

6559

Kegg Compound ID

C02420

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not 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

Isobutyronitrile (CHEM004042)

Structure for CHEM004042: Isobutyronitrile