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Molecule
Triethyl 1,1,2-Ethanetricarboxylate
CAS: 7459-46-3 · C11H18O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7459-46-3
- Molecular Formula
- C11H18O6
- Molecular Mass
- 246.26 g/mol
Identifiers
CAS Registry Number
7459-46-3
SMILES
CCOC(=O)CC(C(=O)OCC)C(=O)OCC
InChI Key
TVWZLLYAJDSSCJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H18O6/c1-4-15-9(12)7-8(10(13)16-5-2)11(14)17-6-3/h8H,4-7H2,1-3H3
Names and Synonyms
- Triethyl 1,1,2-Ethanetricarboxylate Systematic Name
- 1,1,2-Ethanetricarboxylic acid, 1,1,2-triethyl ester Synonym
- 1,1,2-Ethanetricarboxylic acid, triethyl ester Synonym
- Triethyl ethane-1,2,2-tricarboxylate Synonym
- 1,1,2-Tricarbethoxyethane Synonym
- Triethyl ethanetricarboxylate Synonym
- Diethyl 2-carbethoxysuccinate Synonym
- Triethyl 1,1,2-ethanetricarboxylate Synonym
- 2-Ethoxycarbonylsuccinic acid diethyl ester Synonym
- NSC 78463 Synonym
- 1,1,2-Triethyl ethane-1,1,2-tricarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.26 g/mol | CAS Common Chemistry |
| 246.25899999999993 g/mol | RDKit | |
| 246.259 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1018 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)CC(C(=O)OCC)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H18O6/c1-4-15-9(12)7-8(10(13)16-5-2)11(14)17-6-3/h8H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TVWZLLYAJDSSCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Triethyl 1,1,2-ethanetricarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.90000000000002 Ų | RDKit |
| 78.9 Ų | RDKit | |
| LogP | 0.6819999999999999 | RDKit |
| 0.682 | RDKit | |
| Molar Refractivity | 58.006000000000036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 246.110338296 g/mol | RDKit |
| Boiling Point | 139-142 °C @ 7 Torr | CAS Common Chemistry |
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
160
140
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100
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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 = 246.26 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
