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Molecule
Tetramethylene Diisocyanate
CAS: 4538-37-8 · C6H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4538-37-8
- Molecular Formula
- C6H8N2O2
- Molecular Mass
- 140.14 g/mol
Identifiers
CAS Registry Number
4538-37-8
SMILES
O=C=NCCCCN=C=O
InChI Key
OVBFMUAFNIIQAL-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O2/c9-5-7-3-1-2-4-8-6-10/h1-4H2
Names and Synonyms
- Tetramethylene Diisocyanate Common Name
- Butane, 1,4-diisocyanato- Synonym
- Isocyanic acid, tetramethylene ester Synonym
- 1,4-Diisocyanatobutane Synonym
- 1,4-Tetramethylenediisocyanate Synonym
- Tetramethylene diisocyanate Synonym
- Tetramethylene isocyanate Synonym
- Butylenediisocyanate Synonym
- 1,4-Butanediol diisocyanate Synonym
- NSC 510650 Synonym
- Butane 1,4-diisocyanate Synonym
- 1,4-Butylene diisocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.14 g/mol | CAS Common Chemistry |
| 140.142 g/mol | RDKit | |
| Canonical SMILES | O=C=NCCCCN=C=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O2/c9-5-7-3-1-2-4-8-6-10/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OVBFMUAFNIIQAL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -41.93 °C | CAS Common Chemistry |
| Name | Tetramethylene diisocyanate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.86 Ų | RDKit |
| LogP | 0.43820000000000003 | RDKit |
| 0.4382 | RDKit | |
| Molar Refractivity | 35.211 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 140.058577496 g/mol | RDKit |
| Boiling Point | 75-76 °C @ 14 Torr | CAS Common Chemistry |
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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MW = 140.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2O2.
