Undecyl isocyanate

C₁₂H₂₃NOCAS 2411-58-7197.32 g/mol

Open in Covalent MOL file

Isocyanate

Properties

Molecular formula: C₁₂H₂₃NO
Molar mass: 197.32 g/mol
Exact mass: 197.1780 Da
logP: 3.85Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 10

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2411-58-7

SMILES

CCCCCCCCCCCN=C=O

InChIKey

JXAYHHMVMJVFPQ-UHFFFAOYSA-N

InChI

InChI=1S/C12H23NO/c1-2-3-4-5-6-7-8-9-10-11-13-12-14/h2-11H2,1H3

Weigh it out

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

Names and synonyms

3 names

1-Isocyanatoundecane
Undecylisocyanat
1-Isocyanato-undecane

Reactions

Undecyl isocyanateproduct

Work with Undecyl 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 Octyl isocyanate3158-26-7100 % similar Dodecyl isocyanate4202-38-4100 % similar N-Heptyl isocyanate4747-81-3100 % similar Pentyl isocyanate3954-13-095 % similar Butyl isocyanate111-36-482 % similar Hexamethylene diisocyanate822-06-071 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Octylpyrrolidone2687-94-7 Laurolactam947-04-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook