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2,3-Dimethyl-2-(1-Methylethyl)Butanenitrile
CAS: 55897-64-8 | C9H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55897-64-8
Molecular Formula:
C9H17N
Molecular Mass:
139.24 g/mol
Names and Synonyms:
2,3-Dimethyl-2-(1-Methylethyl)Butanenitrile
Butanenitrile, 2,3-dimethyl-2-(1-methylethyl)-
Butyronitrile, 2-isopropyl-2,3-dimethyl-
2,3-Dimethyl-2-(1-methylethyl)butanenitrile
2-Isopropyl-2,3-dimethylbutyronitrile
2,3-Dimethyl-2-propan-2-ylbutanenitrile
2,3-Dimethyl-2-(propan-2-yl)butanenitrile
Identifiers:
SMILES:
CC(C)C(C)(C#N)C(C)C
InChI:
InChI=1S/C9H17N/c1-7(2)9(5,6-10)8(3)4/h7-8H,1-5H3
Key Properties
Boiling Point
186-187 °C
CAS Common Chemistry
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 Mass | 139.24 g/mol | CAS Common Chemistry |
| 139.242 g/mol | RDKit | |
| 139.136099544 g/mol | RDKit | |
| Boiling Point | 186-187 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC(C)(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H17N/c1-7(2)9(5,6-10)8(3)4/h7-8H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XSQHUYDRSDBCHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dimethyl-2-(1-methylethyl)butanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.8282800000000012 | RDKit |
| Molar Refractivity | 43.396000000000015 | RDKit |
Related Molecules
Other compounds with formula C9H17N
