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Molecule
2-Isocyano-2,4,4-Trimethylpentane
CAS: 14542-93-9 · C9H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14542-93-9
- Molecular Formula
- C9H17N
- Molecular Mass
- 139.24 g/mol
Identifiers
CAS Registry Number
14542-93-9
SMILES
[C-]#[N+]C(C)(C)CC(C)(C)C
InChI Key
YVPXQMYCTGCWBE-UHFFFAOYSA-N
InChI
InChI=1S/C9H17N/c1-8(2,3)7-9(4,5)10-6/h7H2,1-5H3
Names and Synonyms
- 2-Isocyano-2,4,4-Trimethylpentane Synonym
- Pentane, 2-isocyano-2,4,4-trimethyl- Synonym
- Butyl isocyanide, 1,1,3,3-tetramethyl- Synonym
- 2-Isocyano-2,4,4-trimethylpentane Synonym
- 1,1,3,3-Tetramethylbutyl isocyanide Synonym
- tert-Octyl isonitrile Synonym
- tert-Octyl isocyanide Synonym
- Walborsky's reagent Synonym
- Reagents, Walborsky's Synonym
- NSC 141688 Synonym
- 1,1,3,3-Tetramethylbutyl isonitrile Synonym
- 2,4,4-Trimethyl-2-pentylisonitrile Synonym
- 4-Isocyano-2,2,4-trimethylpentane Synonym
- (2,4,4-Trimethylpentan-2-yl)isonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.24 g/mol | CAS Common Chemistry |
| 139.242 g/mol | RDKit | |
| Canonical SMILES | [C-]#[N+]C(C)(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H17N/c1-8(2,3)7-9(4,5)10-6/h7H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YVPXQMYCTGCWBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Isocyano-2,4,4-trimethylpentane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 4.36 Ų | RDKit |
| LogP | 3.120490000000002 | RDKit |
| 3.1205 | RDKit | |
| 2.85 | chempirical lib | |
| Molar Refractivity | 44.75300000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 139.136099544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 139.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17N.
