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Methyl 2-Oxocyclopentanecarboxylate
CAS: 10472-24-9 | C7H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10472-24-9
Molecular Formula:
C7H10O3
Molecular Weight:
142.154 g/mol
Names and Synonyms:
Methyl 2-Oxocyclopentanecarboxylate
Cyclopentanecarboxylic acid, 2-oxo-, methyl ester
Methyl 2-oxocyclopentan-1-carboxylate
Methyl 2-oxocyclopentacarboxylate
Methyl 2-oxocyclopentanecarboxylate
Methyl cyclopentanone-2-carboxylate
2-Oxocyclopentanecarboxylic acid methyl ester
Methyl 2-oxo-1-cyclopentanecarboxylate
Methyl 2-cyclopentanone-1-carboxylate
2-Carbomethoxycyclopentanone
2-Cyclopentanonecarboxylic acid methyl ester
Cyclopentenone-2-carboxylic acid methyl ester
2-(Methoxycarbonyl)cyclopentanone
Identifiers:
SMILES:
COC(=O)C1CCCC1=O
InChI:
InChI=1S/C7H10O3/c1-10-7(9)5-3-2-4-6(5)8/h5H,2-4H2,1H3
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 | 142.154 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5286 | RDKit |
| molecular_mass | 142.15 g/mol | Legacy Database |
| density | 1.15 g/cm³ | Legacy Database |
| cas-boiling-point | 105 °C @ Press: 19 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)C1C(=O)CCC1 None | Legacy Database |
| cas-density | 1.145 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H10O3/c1-10-7(9)5-3-2-4-6(5)8/h5H,2-4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PZBBESSUKAHBHD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 123-125 °C None | Legacy Database |
| cas-name | Methyl 2-oxocyclopentanecarboxylate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.36399999999999 | RDKit |
