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Molecule
Tert-Butyl Isocyanide
CAS: 7188-38-7 · C5H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7188-38-7
- Molecular Formula
- C5H9N
- Molecular Mass
- 83.13 g/mol
Identifiers
CAS Registry Number
7188-38-7
SMILES
[C-]#[N+]C(C)(C)C
InChI Key
FAGLEPBREOXSAC-UHFFFAOYSA-N
InChI
InChI=1S/C5H9N/c1-5(2,3)6-4/h1-3H3
Names and Synonyms
- Tert-Butyl Isocyanide Synonym
- Propane, 2-isocyano-2-methyl- Synonym
- tert-Butyl isocyanide Synonym
- 2-Isocyano-2-methylpropane Synonym
- tert-Butylisonitrile Synonym
- 1,1-Dimethylethyl isocyanide Synonym
- t-Butylisocyanide Synonym
- t-Butylisonitrile Synonym
- 1-tert-Butylisonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.13 g/mol | CAS Common Chemistry |
| 83.13399999999999 g/mol | RDKit | |
| 83.134 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tert-Butyl_isocyanide | CAS Common Chemistry |
| Canonical SMILES | [C-]#[N+]C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9N/c1-5(2,3)6-4/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FAGLEPBREOXSAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 148-150 °C | CAS Common Chemistry |
| Name | tert-Butyl isocyanide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 4.36 Ų | RDKit |
| LogP | 1.70419 | RDKit |
| 1.7042 | RDKit | |
| Molar Refractivity | 26.354999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 83.073499288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 83.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9N.
