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Cyclohexenone
CAS: 930-68-7 | C6H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
930-68-7
Molecular Formula:
C6H8O
Molecular Weight:
96.12900000000002 g/mol
Names and Synonyms:
Cyclohexenone
2-Cyclohexen-1-one
2-Cyclohexenone
1-Cyclohexen-3-one
3-Oxocyclohexene
NSC 59710
Cyclohexen-3-one
Cyclohexenone
Identifiers:
SMILES:
O=C1C=CCCC1
InChI:
InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2
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 | 96.13 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Cyclohexenone None | Legacy Database |
| cas-boiling-point | 170 °C None | Legacy Database |
| cas-canonical-smile | O=C1C=CCCC1 None | Legacy Database |
| cas-density | 0.986 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FWFSEYBSWVRWGL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -53 °C None | Legacy Database |
| cas-name | 2-Cyclohexen-1-one None | Legacy Database |
| wikipedia-name | Cyclohexenone None | Legacy Database |
| LogP | 1.2955999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.12900000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.99799999999999 | RDKit |
