Isophorone diisocyanate

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Systematic / IUPAC Name: 5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

ID: Reference7891

Other Names: 1-(Isocyanatomethyl)-5-isocyanato-1,3,3-trimethylcyclohexane;
1,3,3-Trimethyl-1-(isocyanatomethyl)-5-isocyanatocyclohexane;
1-Isocyanato-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane;
1-Isocyanato-3,3,5-trimethyl-5-(isocyanatomethyl)cyclohexane;
1-Isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexane ; more

Formula: C12H18N2O2

Class: Extractables/Leachables

Spectral Data

Isophorone diisocyanate mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 1383
Tandem Spectra MS1, MS2, MS3
Ionization Methods NSI
Analyzers FT
Last Modification 5/9/2018 8:13:26 AM
View Mass Spec Data > >

Identificators

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
InChI Key NIMLQBUJDJZYEJ-UHFFFAOYSA-N
Canonical SMILES CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C
CAS 4098719
Splash
Other Names 1-(Isocyanatomethyl)-5-isocyanato-1,3,3-trimethylcyclohexane;
1,3,3-Trimethyl-1-(isocyanatomethyl)-5-isocyanatocyclohexane;
1-Isocyanato-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane;
1-Isocyanato-3,3,5-trimethyl-5-(isocyanatomethyl)cyclohexane;
1-Isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexane;
3-(Isocyanatomethyl)-3,5,5-trimethylcyclohexyl isocyanate;
3,3,5-Trimethyl-5-(isocyanatomethyl)cyclohexyl isocyanate;
3-Isocyanatomethyl-3,5,5-trimethylcyclohexyl isocyanate;
Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-;
Isocyanic acid, diester with 5-hydroxy-1,3,3-trimethylcyclohexanemethanol;
Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester;
Isophorone diamine diisocyanate;
Vestanat IPDI;
IPDI

In Other Databases

ChEMBL CHEMBL1509442
ChemIDPlus 068540567; 053880050; 53880050; 4098719
Wikipedia Isophorone diisocyanate
ChemSpider 147926
ChEBI CHEBI:53214
PubChem 169132