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Ethyl 3-Oxocyclohexanecarboxylate
CAS: 33668-25-6 | C9H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33668-25-6
Molecular Formula:
C9H14O3
Molecular Mass:
170.21 g/mol
Names and Synonyms:
Ethyl 3-Oxocyclohexanecarboxylate
Cyclohexanecarboxylic acid, 3-oxo-, ethyl ester
Ethyl 3-oxocyclohexanecarboxylate
Ethyl cyclohexanone-β-carboxylate
3-Oxocyclohexanecarboxylic acid ethyl ester
3-Cyclohexanonecarboxylic acid ethyl ester
Ethyl (RS)-3-oxocyclohexanecarboxylate
Ethyl 3-oxocyclohexane-1-carboxylate
Identifiers:
SMILES:
CCOC(=O)C1CCCC(=O)C1
InChI:
InChI=1S/C9H14O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7H,2-6H2,1H3
Key Properties
Boiling Point
130.5 °C @ Press: 10 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 | 170.21 g/mol | CAS Common Chemistry |
| 170.20799999999997 g/mol | RDKit | |
| 170.094294308 g/mol | RDKit | |
| Boiling Point | 130.5 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1CC(=O)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YLRVJPQVDQQBOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-oxocyclohexanecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 1.3088000000000002 | RDKit |
| Molar Refractivity | 43.59800000000001 | RDKit |
