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Tetramethylene Diisocyanate
CAS: 4538-37-8 | C6H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4538-37-8
Molecular Formula:
C6H8N2O2
Molecular Mass:
140.14 g/mol
Names and Synonyms:
Tetramethylene Diisocyanate
Butane, 1,4-diisocyanato-
Isocyanic acid, tetramethylene ester
1,4-Diisocyanatobutane
1,4-Tetramethylenediisocyanate
Tetramethylene diisocyanate
Tetramethylene isocyanate
Butylenediisocyanate
1,4-Butanediol diisocyanate
NSC 510650
Butane 1,4-diisocyanate
1,4-Butylene diisocyanate
Identifiers:
SMILES:
O=C=NCCCCN=C=O
InChI:
InChI=1S/C6H8N2O2/c9-5-7-3-1-2-4-8-6-10/h1-4H2
Key Properties
Boiling Point
75-76 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
-41.93 °C
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 | 140.14 g/mol | CAS Common Chemistry |
| 140.142 g/mol | RDKit | |
| 140.058577496 g/mol | RDKit | |
| Boiling Point | 75-76 °C @ Press: 14 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 35.211 | RDKit |
