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Molecule
Ethyl 2-Oxocyclopentanecarboxylate
CAS: 611-10-9 · C8H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 611-10-9
- Molecular Formula
- C8H12O3
- Molecular Mass
- 156.18 g/mol
Identifiers
CAS Registry Number
611-10-9
SMILES
CCOC(=O)C1CCCC1=O
InChI Key
JHZPNBKZPAWCJD-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O3/c1-2-11-8(10)6-4-3-5-7(6)9/h6H,2-5H2,1H3
Names and Synonyms
- Ethyl 2-Oxocyclopentanecarboxylate Common Name
- Cyclopentanecarboxylic acid, 2-oxo-, ethyl ester Synonym
- 2-Carbethoxycyclopentanone Synonym
- Ethyl 2-cyclopentanonecarboxylate Synonym
- 2-Carbethoxy-1-cyclopentanone Synonym
- 2-Cyclopentanonecarboxylic acid ethyl ester Synonym
- α-(Carboethoxy)cyclopentanone Synonym
- 2-(Ethoxycarbonyl)cyclopentanone Synonym
- Ethyl 2-oxo-1-cyclopentanecarboxylate Synonym
- Ethyl 2-cyclopentanone-1-carboxylate Synonym
- Ethyl 2-oxocyclopentanecarboxylate Synonym
- Ethyl 1-oxocyclopentane-2-carboxylate Synonym
- 2-Oxocyclopentanecarboxylic acid ethyl ester Synonym
- Ethyl 2-oxocyclopentanoate Synonym
- 2-(Ethoxycarbonyl)-1-cyclopentanone Synonym
- (±)-2-Oxocyclopentanecarboxylic acid ethyl ester Synonym
- Ethyl (±)-2-oxocyclopentanecarboxylate Synonym
- 1-Oxocyclopentane-2-carboxylic acid ethyl ester Synonym
- NSC 22055 Synonym
- NSC 5658 Synonym
- 2-Oxocyclopentane-1-carboxylic acid ethyl ester Synonym
- Ethyl 2-oxocyclopentylcarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.18 g/mol | CAS Common Chemistry |
| 156.18099999999998 g/mol | RDKit | |
| 156.181 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0800 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 221 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1C(=O)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O3/c1-2-11-8(10)6-4-3-5-7(6)9/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JHZPNBKZPAWCJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 2-oxocyclopentanecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.9187000000000001 | RDKit |
| 0.9187 | RDKit | |
| Molar Refractivity | 38.981 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 156.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 156.18 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
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