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Molecule
Ethyl 3-Oxocyclohexanecarboxylate
CAS: 33668-25-6 · C9H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33668-25-6
- Molecular Formula
- C9H14O3
- Molecular Mass
- 170.21 g/mol
Identifiers
CAS Registry Number
33668-25-6
SMILES
CCOC(=O)C1CCCC(=O)C1
InChI Key
YLRVJPQVDQQBOX-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7H,2-6H2,1H3
Names and Synonyms
- Ethyl 3-Oxocyclohexanecarboxylate Synonym
- Cyclohexanecarboxylic acid, 3-oxo-, ethyl ester Synonym
- Ethyl 3-oxocyclohexanecarboxylate Synonym
- Ethyl cyclohexanone-β-carboxylate Synonym
- 3-Oxocyclohexanecarboxylic acid ethyl ester Synonym
- 3-Cyclohexanonecarboxylic acid ethyl ester Synonym
- Ethyl (RS)-3-oxocyclohexanecarboxylate Synonym
- Ethyl 3-oxocyclohexane-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.21 g/mol | CAS Common Chemistry |
| 170.20799999999997 g/mol | RDKit | |
| 170.208 g/mol | RDKit | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | 1.3088000000000002 | RDKit |
| 1.3088 | RDKit | |
| Molar Refractivity | 43.59800000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 170.094294308 g/mol | RDKit |
| Boiling Point | 130.5 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 170.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O3.
