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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
Names and Synonyms:
Triethyl 1,1,2-Ethanetricarboxylate
1,1,2-Ethanetricarboxylic acid, 1,1,2-triethyl ester
1,1,2-Ethanetricarboxylic acid, triethyl ester
Triethyl ethane-1,2,2-tricarboxylate
1,1,2-Tricarbethoxyethane
Triethyl ethanetricarboxylate
Diethyl 2-carbethoxysuccinate
Triethyl 1,1,2-ethanetricarboxylate
2-Ethoxycarbonylsuccinic acid diethyl ester
NSC 78463
1,1,2-Triethyl ethane-1,1,2-tricarboxylate
Identifiers:
SMILES:
CCOC(=O)CC(C(=O)OCC)C(=O)OCC
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
Key Properties
Boiling Point
139-142 °C @ Press: 7 Torr
CAS Common Chemistry
Density
1.10 g/cm³
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 | 246.26 g/mol | CAS Common Chemistry |
| 246.25899999999993 g/mol | RDKit | |
| 246.110338296 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1018 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Boiling Point | 139-142 °C @ Press: 7 Torr | 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 |
| LogP | 0.6819999999999999 | RDKit |
| Molar Refractivity | 58.006000000000036 | RDKit |
