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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 Weight:
151.209 g/mol
Names and Synonyms:
2-Oxocyclohexanepropanenitrile
3-(2-Oxocyclohexyl)propanenitrile
3-(2-Cyclohexanone)propionitrile
NSC 60268
NSC 119497
2-(2-Cyanoethyl)-1-cyclohexanone
2-(β-Cyanoethyl)cyclohexanone
2-(2-Cyanoethyl)cyclohexanone
2-Oxocyclohexanepropanenitrile
Cyclohexanepropionitrile, 2-oxo-
Cyclohexanepropanenitrile, 2-oxo-
Identifiers:
SMILES:
N#CCCC1CCCCC1=O
InChI:
InChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8H,1-6H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.21 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database | |
| cas-boiling-point | 138-142 °C @ Press: 10 Torr | Legacy Database | |
| cas-canonical-smile | N#CCCC1C(=O)CCCC1 | Legacy Database | |
| cas-density | 1.002 g/cm3 @ Temp: 420 °C | Legacy Database | |
| cas-inchi | InChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8H,1-6H2 | Legacy Database | |
| cas-inchi-key | InChIKey=SPTVCXKSSRBTMN-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 61-62 °C | Legacy Database | |
| cas-name | 2-Oxocyclohexanepropanenitrile | Legacy Database | |
| LogP | 2.04948 | RDKit | |
| Molecular | Molecular Weight | 151.209 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.099714036 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 40.86 Ų | RDKit |
| Molar | Molar Refractivity | 41.81200000000001 | RDKit |
