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Tert-Butyl Isocyanate
CAS: 1609-86-5 | C5H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1609-86-5
Molecular Formula:
C5H9NO
Molecular Weight:
99.133 g/mol
Names and Synonyms:
Tert-Butyl Isocyanate
Propane, 2-isocyanato-2-methyl-
Isocyanic acid, tert-butyl ester
2-Isocyanato-2-methylpropane
tert-Butyl isocyanate
1,1-Dimethylethyl isocyanate
t-Butylisocyanate
Identifiers:
SMILES:
CC(C)(C)N=C=O
InChI:
InChI=1S/C5H9NO/c1-5(2,3)6-4-7/h1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 99.13 g/mol | Legacy Database |
| cas-boiling-point | 85 °C None | Legacy Database |
| cas-canonical-smile | O=C=NC(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO/c1-5(2,3)6-4-7/h1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MGOLNIXAPIAKFM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 85.5 °C None | Legacy Database |
| cas-name | tert-Butyl isocyanate None | Legacy Database |
| LogP | 1.1207 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 99.133 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 99.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.43 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.874499999999983 | RDKit |
