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Molecule
Hexamethylene Diisocyanate
CAS: 822-06-0 · C8H12N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 822-06-0
- Molecular Formula
- C8H12N2O2
- Molecular Mass
- 168.20 g/mol
Identifiers
CAS Registry Number
822-06-0
SMILES
O=C=NCCCCCCN=C=O
InChI Key
RRAMGCGOFNQTLD-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O2/c11-7-9-5-3-1-2-4-6-10-8-12/h1-6H2
Names and Synonyms
- Hexamethylene Diisocyanate Synonym
- Hexane, 1,6-diisocyanato- Synonym
- Isocyanic acid, hexamethylene ester Synonym
- 1,6-Diisocyanatohexane Synonym
- Hexamethylene diisocyanate Synonym
- 1,6-Hexamethylene diisocyanate Synonym
- Hexane 1,6-diisocyanate Synonym
- 1,6-Hexylene diisocyanate Synonym
- HDI Synonym
- HMDI Synonym
- NSC 11687 Synonym
- GMDI Synonym
- 1,6-Hexane diisocyanate Synonym
- HXT Synonym
- 1,6-Diisocyanatohexamethylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.20 g/mol | CAS Common Chemistry |
| 168.196 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.04 g/cm3 @ 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 |
| 1.2184 | RDKit | |
| Molar Refractivity | 44.44500000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 168.089877624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 168.20 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2O2.
