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Molecule
2,3-Dimethyl-2-(1-Methylethyl)Butanenitrile
CAS: 55897-64-8 · C9H17N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55897-64-8
- Molecular Formula
- C9H17N
- Molecular Mass
- 139.24 g/mol
Identifiers
CAS Registry Number
55897-64-8
SMILES
CC(C)C(C)(C#N)C(C)C
InChI Key
XSQHUYDRSDBCHN-UHFFFAOYSA-N
InChI
InChI=1S/C9H17N/c1-7(2)9(5,6-10)8(3)4/h7-8H,1-5H3
Names and Synonyms
- 2,3-Dimethyl-2-(1-Methylethyl)Butanenitrile Synonym
- Butanenitrile, 2,3-dimethyl-2-(1-methylethyl)- Synonym
- Butyronitrile, 2-isopropyl-2,3-dimethyl- Synonym
- 2,3-Dimethyl-2-(1-methylethyl)butanenitrile Synonym
- 2-Isopropyl-2,3-dimethylbutyronitrile Synonym
- 2,3-Dimethyl-2-propan-2-ylbutanenitrile Synonym
- 2,3-Dimethyl-2-(propan-2-yl)butanenitrile 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 | |
| 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 |
| 2.8283 | RDKit | |
| 2.85 | chempirical lib | |
| Molar Refractivity | 43.396000000000015 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...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
