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2-Isocyano-2,4,4-Trimethylpentane
CAS: 14542-93-9 | C9H17N
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
14542-93-9
Molecular Formula:
C9H17N
Names and Synonyms:
2-Isocyano-2,4,4-Trimethylpentane
Pentane, 2-isocyano-2,4,4-trimethyl-
Butyl isocyanide, 1,1,3,3-tetramethyl-
2-Isocyano-2,4,4-trimethylpentane
1,1,3,3-Tetramethylbutyl isocyanide
tert-Octyl isonitrile
tert-Octyl isocyanide
Walborsky's reagent
Reagents, Walborsky's
NSC 141688
1,1,3,3-Tetramethylbutyl isonitrile
2,4,4-Trimethyl-2-pentylisonitrile
4-Isocyano-2,2,4-trimethylpentane
(2,4,4-Trimethylpentan-2-yl)isonitrile
Identifiers:
SMILES:
[C-]#[N+]C(C)(C)CC(C)(C)C
InChI:
InChI=1S/C9H17N/c1-8(2,3)7-9(4,5)10-6/h7H2,1-5H3
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
| Property | Value | Source |
|---|---|---|
| Molecular | 139.242 g/mol | RDKit |
| Exact | 139.136099544 g/mol | RDKit |
| Heavy | 10 count | RDKit |
| Hydrogen | 0 count | RDKit |
| 0 count | RDKit | |
| Rotatable | 1 count | RDKit |
| Aromatic | 0 count | RDKit |
| Topological | 4.36 Ų | RDKit |
| Physical Properties | 3.120490000000002 | RDKit |
| 139.24 g/mol | Legacy Database | |
| [C-]#[N+]C(C)(C)CC(C)(C)C | Legacy Database | |
| InChI=1S/C9H17N/c1-8(2,3)7-9(4,5)10-6/h7H2,1-5H3 | Legacy Database | |
| InChIKey=YVPXQMYCTGCWBE-UHFFFAOYSA-N | Legacy Database | |
| 2-Isocyano-2,4,4-trimethylpentane | Legacy Database | |
| Molar | 44.75300000000002 | RDKit |
