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1-Cyclohexene-1-Acetonitrile
CAS: 6975-71-9 | C8H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6975-71-9
Molecular Formula:
C8H11N
Molecular Weight:
121.18299999999999 g/mol
Names and Synonyms:
1-Cyclohexene-1-Acetonitrile
2-(Cyclohex-1-en-1-yl)acetonitrile
NSC 21642
1-Cyclohexenylacetonitrile
2-(1-Cyclohexenyl)acetonitrile
1-Cyclohexen-1-ylacetonitrile
1-Cyclohexene-1-acetonitrile
Identifiers:
SMILES:
N#CCC1=CCCCC1
InChI:
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5-6H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 121.18 g/mol | Legacy Database |
| LogP | 2.400480000000001 | RDKit |
| density | 0.95 g/cm³ | Legacy Database |
| cas-boiling-point | 112 °C @ Press: 27 Torr None | Legacy Database |
| cas-canonical-smile | N#CCC1=CCCCC1 None | Legacy Database |
| cas-density | 0.94727 g/cm3 @ Temp: 21.1 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=OYEXEQFKIPJKJK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 225-227 °C None | Legacy Database |
| cas-name | 1-Cyclohexene-1-acetonitrile None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 121.18299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.08914935199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.781 | RDKit |
