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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 Weight:
139.242 g/mol
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.242 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.136099544 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 4.36 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.120490000000002 | RDKit |
| molecular_mass | 139.24 g/mol | Legacy Database |
| cas-canonical-smile | [C-]#[N+]C(C)(C)CC(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H17N/c1-8(2,3)7-9(4,5)10-6/h7H2,1-5H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YVPXQMYCTGCWBE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Isocyano-2,4,4-trimethylpentane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.75300000000002 | RDKit |
