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2-Oxocyclohexanepropanenitrile
CAS: 4594-78-9 | C9H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4594-78-9
Molecular Formula:
C9H13NO
Molecular Mass:
151.21 g/mol
Names and Synonyms:
2-Oxocyclohexanepropanenitrile
Cyclohexanepropanenitrile, 2-oxo-
Cyclohexanepropionitrile, 2-oxo-
2-Oxocyclohexanepropanenitrile
2-(2-Cyanoethyl)cyclohexanone
2-(β-Cyanoethyl)cyclohexanone
2-(2-Cyanoethyl)-1-cyclohexanone
NSC 119497
NSC 60268
3-(2-Cyclohexanone)propionitrile
3-(2-Oxocyclohexyl)propanenitrile
Identifiers:
SMILES:
N#CCCC1CCCCC1=O
InChI:
InChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8H,1-6H2
Key Properties
Boiling Point
138-142 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
61-62 °C
CAS Common Chemistry
Density
1.00 g/cm³
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 | 151.21 g/mol | CAS Common Chemistry |
| 151.209 g/mol | RDKit | |
| 151.099714036 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.002 g/cm3 @ Temp: 420 °C | CAS Common Chemistry | |
| Boiling Point | 138-142 °C @ Press: 10 Torr | 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 |
| Molar Refractivity | 41.81200000000001 | RDKit |
