Isophorone diisocyanate

C₁₂H₁₈N₂O₂CAS 4098-71-9222.29 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₈N₂O₂
Molar mass: 222.29 g/mol
Exact mass: 222.1368 Da
Density: 1.06 g/mL
Melting point: −60 °C
Boiling point: 158 °C (at 10 Torr)
logP: 2.24Crippen estimate
Polar surface area: 58.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Identifiers

CAS number

4098-71-9

SMILES

CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1

InChIKey

NIMLQBUJDJZYEJ-UHFFFAOYSA-N

InChI

InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3

Weigh it out

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

Names and synonyms

13 names · show all

Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-
Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester
5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
3,3,5-Trimethyl-5-(isocyanatomethyl)cyclohexyl isocyanate
1-(Isocyanatomethyl)-5-isocyanato-1,3,3-trimethylcyclohexane
3-(Isocyanatomethyl)-3,5,5-trimethylcyclohexyl isocyanate
1-Isocyanato-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane
1,3,3-Trimethyl-1-(isocyanatomethyl)-5-isocyanatocyclohexane
1-Isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexane
1-Isocyanato-3,3,5-trimethyl-5-(isocyanatomethyl)cyclohexane
IPDI
Z 4770
PDI

Work with Isophorone diisocyanate

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

trans-1-Isocyanato-4-methylcyclohexane32175-00-133 % similar Cyclopentyl isocyanate4747-71-132 % similar Cyclohexyl isocyanate3173-53-332 % similar Hydrogenated mdi5124-30-130 % similar

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

Same formula

tert-Butyl 3-aminobenzylcarbamate147291-66-5

Elsewhere

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