chempirical

Isovaleronitrile

C5H9NCAS 625-28-583.13 g/mol

Open in Covalent MOL file
N
Nitrile

Properties

Molecular formula
C5H9N
Molar mass
83.13 g/mol
Exact mass
83.0735 Da
Density
0.8054 g/mL (at 0 °C)
Melting point
−101 °C
Boiling point
127.5 °C
logP
1.56Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
625-28-5
SMILES
CC(C)CC#N
InChIKey
QHDRKFYEGYYIIK-UHFFFAOYSA-N
InChI
InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

8 names
  • Butanenitrile, 3-methyl-
  • 3-Methylbutanenitrile
  • 3-Methylbutyronitrile
  • Isopentane nitrile
  • 1-Cyano-2-methylpropane
  • Isobutyl cyanide
  • NSC 148363
  • Isobutylnitrile

Work with Isovaleronitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Methylpentanenitrile542-54-152 % similar 3,3-Dimethoxypropionitrile57597-62-343 % similar 2-Methylpropyl 2-cyanoacetate13361-31-441 % similar 3,3-Diethoxypropionitrile2032-34-040 % similar Citronellyl nitrile51566-62-237 % similar Propionitrile107-12-035 % similar Isobutyronitrile78-82-035 % similar (S)-4-Chloro-3-hydroxybutyronitrile127913-44-435 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Pentanenitrile110-59-8 Butyl isocyanide2769-64-4 1,1-Dimethylpropargylamine2978-58-7 Pivalonitrile630-18-2 1,2,3,6-Tetrahydropyridine694-05-3 tert-Butyl isocyanide7188-38-7 N,N-Dimethylpropargylamine7223-38-3 2-Methyl-1-pyrroline872-32-2

Elsewhere

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