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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 Weight:
140.182 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
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 | 140.182 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6598 | RDKit |
| molecular_mass | 140.18 g/mol | Legacy Database |
| cas-boiling-point | 104-106 °C @ Press: 6 Torr None | Legacy Database |
| cas-canonical-smile | O=C1C=C(OCC)CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H12O2/c1-2-10-8-5-3-4-7(9)6-8/h6H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JWCFJPLIRVYENQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Ethoxy-2-cyclohexen-1-one None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.56700000000001 | RDKit |
