Back to Search
3-Ethoxy-2-Cyclohexen-1-One
CAS: 5323-87-5 | C8H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5323-87-5
Molecular Formula:
C8H12O2
Molecular Mass:
140.18 g/mol
Names and Synonyms:
3-Ethoxy-2-Cyclohexen-1-One
2-Cyclohexen-1-one, 3-ethoxy-
3-Ethoxy-2-cyclohexen-1-one
3-Ethoxy-2-cyclohexenone
3-Ethoxy-2-cyclohexene-1-one
NSC 2826
1-Ethoxy-2-cyclohexen-3-one
Identifiers:
SMILES:
CCOC1=CC(=O)CCC1
InChI:
InChI=1S/C8H12O2/c1-2-10-8-5-3-4-7(9)6-8/h6H,2-5H2,1H3
Key Properties
Boiling Point
104-106 °C @ Press: 6 Torr
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 | 140.18 g/mol | CAS Common Chemistry |
| 140.182 g/mol | RDKit | |
| 140.083729624 g/mol | RDKit | |
| Boiling Point | 104-106 °C @ Press: 6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OCC)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O2/c1-2-10-8-5-3-4-7(9)6-8/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JWCFJPLIRVYENQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethoxy-2-cyclohexen-1-one | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.6598 | RDKit |
| Molar Refractivity | 38.56700000000001 | RDKit |
