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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 Mass:
96.13 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
Key Properties
Boiling Point
170 °C
CAS Common Chemistry
Melting Point
-53 °C
CAS Common Chemistry
Density
0.99 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 | 96.13 g/mol | CAS Common Chemistry |
| 96.12900000000002 g/mol | RDKit | |
| 96.057514876 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.986 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclohexenone | CAS Common Chemistry |
| Boiling Point | 170 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FWFSEYBSWVRWGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -53 °C | CAS Common Chemistry |
| Name | 2-Cyclohexen-1-one | CAS Common Chemistry |
| Cyclohexenone | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.2955999999999999 | RDKit |
| Molar Refractivity | 27.99799999999999 | RDKit |
