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Molecule
Isophorone Diisocyanate
CAS: 4098-71-9 · C12H18N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4098-71-9
- Molecular Formula
- C12H18N2O2
- Molecular Mass
- 222.29 g/mol
Identifiers
CAS Registry Number
4098-71-9
SMILES
CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
InChI Key
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
Names and Synonyms
- Isophorone Diisocyanate Common Name
- Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl- Synonym
- Isocyanic acid, methylene(3,5,5-trimethyl-3,1-cyclohexylene) ester Synonym
- 5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane Synonym
- 3,3,5-Trimethyl-5-(isocyanatomethyl)cyclohexyl isocyanate Synonym
- 1-(Isocyanatomethyl)-5-isocyanato-1,3,3-trimethylcyclohexane Synonym
- 3-(Isocyanatomethyl)-3,5,5-trimethylcyclohexyl isocyanate Synonym
- 1-Isocyanato-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexane Synonym
- 1,3,3-Trimethyl-1-(isocyanatomethyl)-5-isocyanatocyclohexane Synonym
- Isophorone diisocyanate Synonym
- 1-Isocyanato-5-(isocyanatomethyl)-3,3,5-trimethylcyclohexane Synonym
- 1-Isocyanato-3,3,5-trimethyl-5-(isocyanatomethyl)cyclohexane Synonym
- IPDI Synonym
- Z 4770 Synonym
- PDI Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.29 g/mol | CAS Common Chemistry |
| 222.28799999999995 g/mol | RDKit | |
| 222.288 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 |
| 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 |
| 2.243 | RDKit | |
| 2.29 | chempirical lib | |
| Molar Refractivity | 60.637000000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 222.136827816 g/mol | RDKit |
| Boiling Point | 158 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 222.29 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
