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4-Vinylcyclohexene
CAS: 100-40-3 | C8H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-40-3
Molecular Formula:
C8H12
Molecular Weight:
108.18399999999998 g/mol
Names and Synonyms:
4-Vinylcyclohexene
4-VCH
4-Vinylcyclohexene
4-Ethenylcyclohexene
Cyclohexene, 4-vinyl-
Cyclohexene, 4-ethenyl-
5-Vinyl-2-cyclohexene
4-Vinyl-1-cyclohexene
4-Ethenyl-1-cyclohexene
NSC 15760
Vinylcyclohexene
1-Vinyl-3-cyclohexene
Identifiers:
SMILES:
C=CC1CC=CCC1
InChI:
InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.18399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.093900384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 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 | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.5287000000000006 | RDKit |
| molecular_mass | 108.18 g/mol | Legacy Database |
| density | 0.83 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Vinylcyclohexene None | Legacy Database |
| cas-boiling-point | 128 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | C=CC1CC=CCC1 None | Legacy Database |
| cas-density | 0.8299 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=BBDKZWKEPDTENS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -108.9 °C None | Legacy Database |
| cas-name | Vinylcyclohexene None | Legacy Database |
| wikipedia-name | 4-Vinylcyclohexene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.678 | RDKit |
