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Molecule
2-Oxocyclohexanepropanenitrile
CAS: 4594-78-9 · C9H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4594-78-9
- Molecular Formula
- C9H13NO
- Molecular Mass
- 151.21 g/mol
Identifiers
CAS Registry Number
4594-78-9
SMILES
N#CCCC1CCCCC1=O
InChI Key
SPTVCXKSSRBTMN-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8H,1-6H2
Names and Synonyms
- 2-Oxocyclohexanepropanenitrile Systematic Name
- Cyclohexanepropanenitrile, 2-oxo- Synonym
- Cyclohexanepropionitrile, 2-oxo- Synonym
- 2-Oxocyclohexanepropanenitrile Synonym
- 2-(2-Cyanoethyl)cyclohexanone Synonym
- 2-(β-Cyanoethyl)cyclohexanone Synonym
- 2-(2-Cyanoethyl)-1-cyclohexanone Synonym
- NSC 119497 Synonym
- NSC 60268 Synonym
- 3-(2-Cyclohexanone)propionitrile Synonym
- 3-(2-Oxocyclohexyl)propanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.21 g/mol | CAS Common Chemistry |
| 151.209 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.002 g/cm3 @ 420 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CCCC1C(=O)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SPTVCXKSSRBTMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61-62 °C | CAS Common Chemistry |
| Name | 2-Oxocyclohexanepropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 2.04948 | RDKit |
| 2.0495 | RDKit | |
| 2.01 | chempirical lib | |
| Molar Refractivity | 41.81200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 151.099714036 g/mol | RDKit |
| Boiling Point | 138-142 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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60
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.
External Resources
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MW = 151.21 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO.
