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1,1-Cyclopropanedicarboxylic Acid, 1,1-Dimethyl Ester
CAS: 6914-71-2 | C7H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6914-71-2
Molecular Formula:
C7H10O4
Molecular Mass:
158.15 g/mol
Names and Synonyms:
1,1-Cyclopropanedicarboxylic Acid, 1,1-Dimethyl Ester
1,1-Cyclopropanedicarboxylic acid, 1,1-dimethyl ester
1,1-Cyclopropanedicarboxylic acid, dimethyl ester
Dimethyl 1,1-cyclopropanedicarboxylate
1,1-Dimethyl cyclopropane-1,1-dicarboxylate
Identifiers:
SMILES:
COC(=O)C1(C(=O)OC)CC1
InChI:
InChI=1S/C7H10O4/c1-10-5(8)7(3-4-7)6(9)11-2/h3-4H2,1-2H3
Key Properties
Boiling Point
98 °C @ Press: 22 Torr
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 | 158.15 g/mol | CAS Common Chemistry |
| 158.15299999999996 g/mol | RDKit | |
| 158.0579088 g/mol | RDKit | |
| Boiling Point | 98 °C @ Press: 22 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1(C(=O)OC)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O4/c1-10-5(8)7(3-4-7)6(9)11-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PWLLZZMFFZUSOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Cyclopropanedicarboxylic acid, 1,1-dimethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 0.11259999999999959 | RDKit |
| Molar Refractivity | 35.699 | RDKit |
