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Molecule
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 Mass
- 99.13 g/mol
Identifiers
CAS Registry Number
1609-86-5
SMILES
CC(C)(C)N=C=O
InChI Key
MGOLNIXAPIAKFM-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO/c1-5(2,3)6-4-7/h1-3H3
Names and Synonyms
- Tert-Butyl Isocyanate Synonym
- Propane, 2-isocyanato-2-methyl- Synonym
- Isocyanic acid, tert-butyl ester Synonym
- 2-Isocyanato-2-methylpropane Synonym
- tert-Butyl isocyanate Synonym
- 1,1-Dimethylethyl isocyanate Synonym
- t-Butylisocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.13 g/mol | CAS Common Chemistry |
| 99.133 g/mol | RDKit | |
| Boiling Point | 85 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO/c1-5(2,3)6-4-7/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MGOLNIXAPIAKFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85.5 °C | CAS Common Chemistry |
| Name | tert-Butyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 1.1207 | RDKit |
| Molar Refractivity | 27.874499999999983 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 99.068413908 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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MW = 99.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO.
