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Molecule
Diethyl 1,1-Cyclopropanedicarboxylate
CAS: 1559-02-0 · C9H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1559-02-0
- Molecular Formula
- C9H14O4
- Molecular Mass
- 186.21 g/mol
Identifiers
CAS Registry Number
1559-02-0
SMILES
CCOC(=O)C1(C(=O)OCC)CC1
InChI Key
KYYUCZOHNYSLFV-UHFFFAOYSA-N
InChI
InChI=1S/C9H14O4/c1-3-12-7(10)9(5-6-9)8(11)13-4-2/h3-6H2,1-2H3
Names and Synonyms
- Diethyl 1,1-Cyclopropanedicarboxylate Synonym
- 1,1-Cyclopropanedicarboxylic acid, 1,1-diethyl ester Synonym
- 1,1-Cyclopropanedicarboxylic acid, diethyl ester Synonym
- Diethyl 1,1-cyclopropanedicarboxylate Synonym
- 1,1-Dicarbethoxycyclopropane Synonym
- 1,1-Bis(ethoxycarbonyl)cyclopropane Synonym
- NSC 21376 Synonym
- 1,1-Diethyl cyclopropane-1,1-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.21 g/mol | CAS Common Chemistry |
| 186.20699999999994 g/mol | RDKit | |
| 186.207 g/mol | RDKit | |
| Boiling Point | 216 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1(C(=O)OCC)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O4/c1-3-12-7(10)9(5-6-9)8(11)13-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KYYUCZOHNYSLFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl 1,1-cyclopropanedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 0.8928 | RDKit |
| Molar Refractivity | 44.93300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 186.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 186.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14O4.
