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1,1,2,2-Tetraethyl 1,1,2,2-Ethenetetracarboxylate
CAS: 6174-95-4 | C14H20O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6174-95-4
Molecular Formula:
C14H20O8
Molecular Mass:
316.31 g/mol
Names and Synonyms:
1,1,2,2-Tetraethyl 1,1,2,2-Ethenetetracarboxylate
1,1,2,2-Ethenetetracarboxylic acid, 1,1,2,2-tetraethyl ester
Ethenetetracarboxylic acid, tetraethyl ester
1,1,2,2-Tetraethyl 1,1,2,2-ethenetetracarboxylate
Tetraethyl ethenetetracarboxylate
Tetraethyl ethylenetetracarboxylate
Tetrakis(ethoxycarbonyl)ethylene
Tetracarbethoxyethylene
Tetraethyl 1,1,2,2-ethenetetracarboxylate
Tetraethoxycarbonylethylene
NSC 16084
2,3-Bis-ethoxycarbonyl-but-2-enedioic acid diethyl ester
Identifiers:
SMILES:
CCOC(=O)C(C(=O)OCC)=C(C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C14H20O8/c1-5-19-11(15)9(12(16)20-6-2)10(13(17)21-7-3)14(18)22-8-4/h5-8H2,1-4H3
Key Properties
Boiling Point
203 °C
CAS Common Chemistry
Melting Point
58 °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 | 316.31 g/mol | CAS Common Chemistry |
| 316.30600000000004 g/mol | RDKit | |
| 316.1158176 g/mol | RDKit | |
| Boiling Point | 203 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)=C(C(=O)OCC)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H20O8/c1-5-19-11(15)9(12(16)20-6-2)10(13(17)21-7-3)14(18)22-8-4/h5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IYHFWCBVJOQIIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58 °C | CAS Common Chemistry |
| Name | 1,1,2,2-Tetraethyl 1,1,2,2-ethenetetracarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.20000000000003 Ų | RDKit |
| LogP | 0.5353999999999997 | RDKit |
| Molar Refractivity | 73.55800000000004 | RDKit |
