Results for:
PubChem ID: 6559

2-methylpropanenitrile

Compound Details

Synonymous names
Isobutyronitrile
2-METHYLPROPANENITRILE
78-82-0
Isopropyl cyanide
2-Methylpropionitrile
Propanenitrile, 2-methyl-
2-Cyanopropane
Isopropyl nitrile
Dimethylacetonitrile
Isopropylnitrile
1-Cyano-1-methylethane
Propanenitrile,2-methyl-
Isopropylkyanid
2-Methylpropane nitrile
alpha-Methylpropanenitrile
NSC 60536
UN2284
Isopropyl-d6Nitrile
.alpha.-Methylpropanenitrile
699AWF2WV2
DTXSID5026461
MFCD00001873
NSC-60536
DTXCID606461
Isopropylkyanid [Czech]
CAS-78-82-0
HSDB 5221
Propanoic acid, 2-methyl-, nitrile
EINECS 201-147-5
ISO BUTYRO NITRILE
BRN 1340512
UNII-699AWF2WV2
2-propylcyanide
AI3-28525
CCRIS 9442
iso-butyronitrile
ISOBUTANENITRILE
2-methyl-propionitrile
iso-C3H7CN
2-methyl-propanenitrile
Isobutyronitrile, 99%
Isobutyronitrile, 99.6%
(CH3)2CHCN
ISOBUTYRONITRILE [MI]
4-02-00-00853 (Beilstein Handbook Reference)
WLN: NCY1&1
CHEMBL1492874
CHEBI:28638
DTXSID30186003
NSC60536
Tox21_201929
Tox21_303042
AKOS000119968
MCULE-8390118776
UN 2284
UN-2284
NCGC00091769-01
NCGC00091769-02
NCGC00257156-01
NCGC00259478-01
2-Methylpropanenitrile, Isopropyl cyanide
I0112
NS00038007
EN300-19661
C02420
Isobutyronitrile [UN2284] [Flammable liquid]
InChI=1/C4H7N/c1-4(2)3-5/h4H,1-2H
J-510084
Q1960244
F0001-2057
Microorganism:

Yes

IUPAC name2-methylpropanenitrile
SMILESCC(C)C#N
InchiInChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3
FormulaC4H7N
PubChem ID6559
Molweight69.11
LogP0.5
Atoms5
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationnitriles nitrogen compounds
CHEBI-ID28638

mVOC Specific Details

Boiling Point
DegreeReference
102 °C peer reviewed
Volatilization
The Henry's Law constant for 2-methylpropanenitrile is estimated as 5.4X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 2-methylpropanenitrile is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 16 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 7 days(SRC). 2-Methylpropanenitrile is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 32.7 mm Hg(4).
Soil Adsorption
The Koc of 2-methylpropanenitrile is estimated as 37(SRC), using a log Kow of 0.46(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-methylpropanenitrile is expected to have very high mobility in soil(SRC).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMycobacterium TuberculosisNANAKolk et al. 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMycobacterium Tuberculosis7H9 OADCTD/GC-MSno