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1-Cyclohexene-1-Carbonitrile
CAS: 1855-63-6 | C7H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1855-63-6
Molecular Formula:
C7H9N
Molecular Mass:
107.16 g/mol
Names and Synonyms:
1-Cyclohexene-1-Carbonitrile
1-Cyclohexene-1-carbonitrile
1-Cyanocyclohexene
1-Cyclohexenyl cyanide
1-Cyano-1-cyclohexene
NSC 177484
1-Cyclohexenecarbonitrile
Identifiers:
SMILES:
N#CC1=CCCCC1
InChI:
InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h4H,1-3,5H2
Key Properties
Boiling Point
77-87 °C @ Press: 12 Torr
CAS Common Chemistry
Density
0.95 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 | 107.16 g/mol | CAS Common Chemistry |
| 107.156 g/mol | RDKit | |
| 107.073499288 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.94725 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 77-87 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h4H,1-3,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GTMWGXABXQTZRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Cyclohexene-1-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.01038 | RDKit |
| Molar Refractivity | 32.16399999999999 | RDKit |
