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Molecule
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
Identifiers
CAS Registry Number
6174-95-4
SMILES
CCOC(=O)C(C(=O)OCC)=C(C(=O)OCC)C(=O)OCC
InChI Key
IYHFWCBVJOQIIT-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1,2,2-Tetraethyl 1,1,2,2-Ethenetetracarboxylate Synonym
- 1,1,2,2-Ethenetetracarboxylic acid, 1,1,2,2-tetraethyl ester Synonym
- Ethenetetracarboxylic acid, tetraethyl ester Synonym
- 1,1,2,2-Tetraethyl 1,1,2,2-ethenetetracarboxylate Synonym
- Tetraethyl ethenetetracarboxylate Synonym
- Tetraethyl ethylenetetracarboxylate Synonym
- Tetrakis(ethoxycarbonyl)ethylene Synonym
- Tetracarbethoxyethylene Synonym
- Tetraethyl 1,1,2,2-ethenetetracarboxylate Synonym
- Tetraethoxycarbonylethylene Synonym
- NSC 16084 Synonym
- 2,3-Bis-ethoxycarbonyl-but-2-enedioic acid diethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.31 g/mol | CAS Common Chemistry |
| 316.30600000000004 g/mol | RDKit | |
| 316.306 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 |
| 105.2 Ų | RDKit | |
| LogP | 0.5353999999999997 | RDKit |
| 0.5354 | RDKit | |
| Molar Refractivity | 73.55800000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 316.1158176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 316.31 g/mol. Edit any field — others recompute live.
