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3-Cyclohexene-1-Carbonitrile
CAS: 100-45-8 | C7H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-45-8
Molecular Formula:
C7H9N
Molecular Mass:
107.16 g/mol
Names and Synonyms:
3-Cyclohexene-1-Carbonitrile
3-Cyclohexene-1-carbonitrile
3-Cyclohexenyl cyanide
4-Cyanocyclohexene
3-Cyclohexenecarbonitrile
1-Cyano-3-cyclohexene
4-Cyano-1-cyclohexene
Cyclohex-3-enenitrile
(±)-3-Cyclohexene-1-carbonitrile
NSC 7407
Identifiers:
SMILES:
N#CC1CC=CCC1
InChI:
InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-2,7H,3-5H2
Key Properties
Boiling Point
83 °C @ Press: 20 Torr
CAS Common Chemistry
Density
0.96 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 |
| 107.15599999999999 g/mol | RDKit | |
| 107.073499288 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9555 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 83 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1CC=CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-2,7H,3-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GYBNBQFUPDFFQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 | 1.86628 | RDKit |
| Molar Refractivity | 32.09399999999999 | RDKit |
