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Methyl Β-Oxocyclopropanepropanoate
CAS: 32249-35-7 | C7H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32249-35-7
Molecular Formula:
C7H10O3
Molecular Mass:
142.15 g/mol
Names and Synonyms:
Methyl Β-Oxocyclopropanepropanoate
Cyclopropanepropanoic acid, β-oxo-, methyl ester
Methyl β-oxocyclopropanepropanoate
Methyl 3-cyclopropyl-3-oxopropanoate
Methyl 3-cyclopropyl-3-oxopropionate
3-Cyclopropyl-3-oxopropionic acid methyl ester
Methyl 2-(cyclopropylcarbonyl)acetate
3-Cyclopropyl-3-oxopropanoic acid methyl ester
Identifiers:
SMILES:
COC(=O)CC(=O)C1CC1
InChI:
InChI=1S/C7H10O3/c1-10-7(9)4-6(8)5-2-3-5/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.15 g/mol | CAS Common Chemistry |
| 142.15399999999997 g/mol | RDKit | |
| 142.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC(=O)C1CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O3/c1-10-7(9)4-6(8)5-2-3-5/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RIJWDPRXCXJDPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl β-oxocyclopropanepropanoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.5286 | RDKit |
| Molar Refractivity | 34.36399999999999 | RDKit |
