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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 Weight:
139.242 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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
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 | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.8282800000000012 | RDKit |
| molecular_mass | 139.24 g/mol | Legacy Database |
| cas-canonical-smile | N#CC(C)(C(C)C)C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H17N/c1-7(2)9(5,6-10)8(3)4/h7-8H,1-5H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XSQHUYDRSDBCHN-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,3-Dimethyl-2-(1-methylethyl)butanenitrile None | Legacy Database |
| cas-boiling-point | 186-187 °C None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.396000000000015 | RDKit |
