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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 Weight:
140.142 g/mol
Names and Synonyms:
Tetramethylene Diisocyanate
1,4-Butylene diisocyanate
Butane 1,4-diisocyanate
NSC 510650
1,4-Butanediol diisocyanate
Butylenediisocyanate
Tetramethylene isocyanate
Tetramethylene diisocyanate
1,4-Tetramethylenediisocyanate
1,4-Diisocyanatobutane
Isocyanic acid, tetramethylene ester
Butane, 1,4-diisocyanato-
Identifiers:
SMILES:
O=C=NCCCCN=C=O
InChI:
InChI=1S/C6H8N2O2/c9-5-7-3-1-2-4-8-6-10/h1-4H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.142 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.058577496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.86 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.43820000000000003 | RDKit |
| molecular_mass | 140.14 g/mol | Legacy Database |
| cas-boiling-point | 75-76 °C @ Press: 14 Torr None | Legacy Database |
| cas-canonical-smile | O=C=NCCCCN=C=O None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2O2/c9-5-7-3-1-2-4-8-6-10/h1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=OVBFMUAFNIIQAL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -41.93 °C None | Legacy Database |
| cas-name | Tetramethylene diisocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.211 | RDKit |
