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Isophorone Diisocyanate
CAS: 4098-71-9 | C12H18N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4098-71-9
Molecular Formula:
C12H18N2O2
Molecular Mass:
222.29 g/mol
Names and Synonyms:
Isophorone Diisocyanate
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
Isophorone diisocyanate
1-Isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexane
1-Isocyanato-3,3,5-trimethyl-5-(isocyanatomethyl)cyclohexane
IPDI
Z 4770
PDI
Identifiers:
SMILES:
CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
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
Key Properties
Boiling Point
158 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
-60 °C
CAS Common Chemistry
Density
1.06 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.29 g/mol | CAS Common Chemistry |
| 222.28799999999995 g/mol | RDKit | |
| 222.136827816 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.056 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isophorone_diisocyanate | CAS Common Chemistry |
| Boiling Point | 158 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C=NCC1(C)CC(N=C=O)CC(C)(C)C1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=NIMLQBUJDJZYEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -60 °C | CAS Common Chemistry |
| Name | Isophorone diisocyanate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.86 Ų | RDKit |
| LogP | 2.2430000000000003 | RDKit |
| Molar Refractivity | 60.637000000000036 | RDKit |
