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Molecule
1,1-Cyclopropanedicarboxylic Acid, 1,1-Dimethyl Ester
CAS: 6914-71-2 · C7H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6914-71-2
- Molecular Formula
- C7H10O4
- Molecular Mass
- 158.15 g/mol
Identifiers
CAS Registry Number
6914-71-2
SMILES
COC(=O)C1(C(=O)OC)CC1
InChI Key
PWLLZZMFFZUSOG-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O4/c1-10-5(8)7(3-4-7)6(9)11-2/h3-4H2,1-2H3
Names and Synonyms
- 1,1-Cyclopropanedicarboxylic Acid, 1,1-Dimethyl Ester Systematic Name
- 1,1-Cyclopropanedicarboxylic acid, 1,1-dimethyl ester Synonym
- 1,1-Cyclopropanedicarboxylic acid, dimethyl ester Synonym
- Dimethyl 1,1-cyclopropanedicarboxylate Synonym
- 1,1-Dimethyl cyclopropane-1,1-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.15 g/mol | CAS Common Chemistry |
| 158.15299999999996 g/mol | RDKit | |
| 158.153 g/mol | RDKit | |
| 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 |
| 52.6 Ų | RDKit | |
| LogP | 0.11259999999999959 | RDKit |
| 0.1126 | RDKit | |
| Molar Refractivity | 35.699 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 158.0579088 g/mol | RDKit |
| Boiling Point | 98 °C @ 22 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 158.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O4.
