Back to Search
Hexamethylene Diisocyanate
CAS: 822-06-0 | C8H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
822-06-0
Molecular Formula:
C8H12N2O2
Molecular Mass:
168.20 g/mol
Names and Synonyms:
Hexamethylene Diisocyanate
Hexane, 1,6-diisocyanato-
Isocyanic acid, hexamethylene ester
1,6-Diisocyanatohexane
Hexamethylene diisocyanate
1,6-Hexamethylene diisocyanate
Hexane 1,6-diisocyanate
1,6-Hexylene diisocyanate
HDI
HMDI
NSC 11687
GMDI
1,6-Hexane diisocyanate
HXT
1,6-Diisocyanatohexamethylene
Identifiers:
SMILES:
O=C=NCCCCCCN=C=O
InChI:
InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
Key Properties
Boiling Point
127 °C
CAS Common Chemistry
Melting Point
-67 °C
CAS Common Chemistry
Density
1.04 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 | 168.20 g/mol | CAS Common Chemistry |
| 168.196 g/mol | RDKit | |
| 168.089877624 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.04 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexamethylene_diisocyanate | CAS Common Chemistry |
| Boiling Point | 127 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NCCCCCCN=C=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RRAMGCGOFNQTLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -67 °C | CAS Common Chemistry |
| Name | Hexamethylene diisocyanate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.86 Ų | RDKit |
| LogP | 1.2184000000000001 | RDKit |
| Molar Refractivity | 44.44500000000002 | RDKit |
