chempirical

Octyl isocyanate

C9H17NOCAS 3158-26-7155.24 g/mol

Open in Covalent MOL file
NO
Isocyanate

Properties

Molecular formula
C9H17NO
Molar mass
155.24 g/mol
Exact mass
155.1310 Da
Boiling point
94–95 °C (at 18 Torr)
logP
2.68Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
7

Identifiers

CAS number
3158-26-7
SMILES
CCCCCCCCN=C=O
InChIKey
DYQFCTCUULUMTQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • Octane, 1-isocyanato-
  • Isocyanic acid, octyl ester
  • 1-Isocyanatooctane
  • n-Octyl isocyanate
  • 1-Octyl isocyanate

Work with Octyl 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Octadecyl isocyanate112-96-9100 % similar Hexyl isocyanate2525-62-4100 % similar Dodecyl isocyanate4202-38-4100 % similar Butyl isocyanate111-36-482 % similar Hexamethylene diisocyanate822-06-071 % similar Tetramethylene diisocyanate4538-37-867 % similar Propyl isocyanate110-78-165 % similar Dodecyl isothiocyanate1072-32-856 % similar

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

Same formula

1-Butyl-4-piperidinone23081-86-9 1-Isobutyl-4-piperidinone72544-16-2 Triacetonamine826-36-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook