chempirical

Butyl isocyanate

C5H9NOCAS 111-36-499.13 g/mol

Open in Covalent MOL file
NO
Isocyanate

Properties

Molecular formula
C5H9NO
Molar mass
99.13 g/mol
Exact mass
99.0684 Da
Density
0.9 g/mL
Melting point
below −70 °C
Boiling point
115 °C
logP
1.12Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
111-36-4
SMILES
CCCCN=C=O
InChIKey
HNHVTXYLRVGMHD-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3

Weigh it out

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

Names and synonyms

4 names
  • Butane, 1-isocyanato-
  • Isocyanic acid, butyl ester
  • 1-Isocyanatobutane
  • n-Butyl isocyanate

Work with Butyl isocyanate

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

Octadecyl isocyanate112-96-982 % similar Hexyl isocyanate2525-62-482 % similar Octyl isocyanate3158-26-782 % similar Dodecyl isocyanate4202-38-482 % similar Propyl isocyanate110-78-171 % similar Tetramethylene diisocyanate4538-37-865 % similar Hexamethylene diisocyanate822-06-062 % similar 3-Chloropropyl isocyanate13010-19-052 % similar

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

Same formula

2-Ethyl-2-oxazoline10431-98-8 4-Amino-3-penten-2-one1118-66-7 Cyclopentanone oxime1192-28-5 tert-Butyl isocyanate1609-86-5 3-Ethoxypropanenitrile2141-62-0 N,N-Dimethylacrylamide2680-03-7 N-Methyl-N-vinylacetamide3195-78-6 1-Pyrrolidinecarboxaldehyde3760-54-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook