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

Hazards

Danger
Flammable (GHS02)Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

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 Cyclopropylacetonitrile6542-60-545 % similar 3,3-Dimethoxypropionitrile57597-62-343 % similar 3-Hydroxypentanedinitrile13880-89-243 % similar 2-Methylpropyl 2-cyanoacetate13361-31-441 % similar 3,3-Diethoxypropiononitrile2032-34-040 % similar Citronellyl nitrile51566-62-237 % similar Propionitrile107-12-035 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Pentanenitrile110-59-8 Bicyclo(1.1.1)pentan-1-amine177287-49-9 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

Elsewhere

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