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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 Mass:
142.15 g/mol
Names and Synonyms:
Methyl 2-Oxocyclopentanecarboxylate
Cyclopentanecarboxylic acid, 2-oxo-, methyl ester
Methyl 2-oxocyclopentanecarboxylate
2-Carbomethoxycyclopentanone
2-(Methoxycarbonyl)cyclopentanone
Methyl 2-cyclopentanone-1-carboxylate
Methyl 2-oxo-1-cyclopentanecarboxylate
Cyclopentenone-2-carboxylic acid methyl ester
Methyl 2-oxocyclopentacarboxylate
2-Oxocyclopentanecarboxylic acid methyl ester
2-Cyclopentanonecarboxylic acid methyl ester
Methyl cyclopentanone-2-carboxylate
Methyl 2-oxocyclopentan-1-carboxylate
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
Key Properties
Boiling Point
105 °C @ Press: 19 Torr
CAS Common Chemistry
Melting Point
123-125 °C
CAS Common Chemistry
Density
1.15 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 | 142.15 g/mol | CAS Common Chemistry |
| 142.154 g/mol | RDKit | |
| 142.06299418 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.145 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 105 °C @ Press: 19 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1C(=O)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O3/c1-10-7(9)5-3-2-4-6(5)8/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PZBBESSUKAHBHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123-125 °C | CAS Common Chemistry |
| Name | Methyl 2-oxocyclopentanecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.5286 | RDKit |
| Molar Refractivity | 34.36399999999999 | RDKit |
