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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
Names and Synonyms:
Diethyl 1,1-Cyclopropanedicarboxylate
1,1-Cyclopropanedicarboxylic acid, 1,1-diethyl ester
1,1-Cyclopropanedicarboxylic acid, diethyl ester
Diethyl 1,1-cyclopropanedicarboxylate
1,1-Dicarbethoxycyclopropane
1,1-Bis(ethoxycarbonyl)cyclopropane
NSC 21376
1,1-Diethyl cyclopropane-1,1-dicarboxylate
Identifiers:
SMILES:
CCOC(=O)C1(C(=O)OCC)CC1
InChI:
InChI=1S/C9H14O4/c1-3-12-7(10)9(5-6-9)8(11)13-4-2/h3-6H2,1-2H3
Key Properties
Boiling Point
216 °C
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 | 186.21 g/mol | CAS Common Chemistry |
| 186.20699999999994 g/mol | RDKit | |
| 186.089208928 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 |
| LogP | 0.8928 | RDKit |
| Molar Refractivity | 44.93300000000002 | RDKit |
