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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
Names and Synonyms:
Ethyl 2-Oxocyclopentanecarboxylate
Cyclopentanecarboxylic acid, 2-oxo-, ethyl ester
2-Carbethoxycyclopentanone
Ethyl 2-cyclopentanonecarboxylate
2-Carbethoxy-1-cyclopentanone
2-Cyclopentanonecarboxylic acid ethyl ester
α-(Carboethoxy)cyclopentanone
2-(Ethoxycarbonyl)cyclopentanone
Ethyl 2-oxo-1-cyclopentanecarboxylate
Ethyl 2-cyclopentanone-1-carboxylate
Ethyl 2-oxocyclopentanecarboxylate
Ethyl 1-oxocyclopentane-2-carboxylate
2-Oxocyclopentanecarboxylic acid ethyl ester
Ethyl 2-oxocyclopentanoate
2-(Ethoxycarbonyl)-1-cyclopentanone
(±)-2-Oxocyclopentanecarboxylic acid ethyl ester
Ethyl (±)-2-oxocyclopentanecarboxylate
1-Oxocyclopentane-2-carboxylic acid ethyl ester
NSC 22055
NSC 5658
2-Oxocyclopentane-1-carboxylic acid ethyl ester
Ethyl 2-oxocyclopentylcarboxylate
Identifiers:
SMILES:
CCOC(=O)C1CCCC1=O
InChI:
InChI=1S/C8H12O3/c1-2-11-8(10)6-4-3-5-7(6)9/h6H,2-5H2,1H3
Key Properties
Boiling Point
221 °C
CAS Common Chemistry
Density
1.08 g/cm³
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 | 156.18 g/mol | CAS Common Chemistry |
| 156.18099999999998 g/mol | RDKit | |
| 156.078644244 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0800 g/cm3 @ Temp: 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 |
| LogP | 0.9187000000000001 | RDKit |
| Molar Refractivity | 38.981 | RDKit |
