Back to Search
1,1,1-Triethyl Methanetricarboxylate
CAS: 6279-86-3 | C10H16O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6279-86-3
Molecular Formula:
C10H16O6
Molecular Mass:
232.23 g/mol
Names and Synonyms:
1,1,1-Triethyl Methanetricarboxylate
Methanetricarboxylic acid, 1,1,1-triethyl ester
Methanetricarboxylic acid, triethyl ester
1,1,1-Triethyl methanetricarboxylate
Tricarbethoxymethane
Triethyl methanetricarboxylate
Tris(ethoxycarbonyl)methane
Tri(ethoxycarbonyl)methane
Tricarboethoxymethane
Diethyl (carboethoxy)malonate
NSC 11006
Diethyl (ethoxycarbonyl)malonate
Diethyl 2-ethoxycarbonylmalonate
2-Ethoxycarbonyl-malonic acid diethyl ester
Identifiers:
SMILES:
CCOC(=O)C(C(=O)OCC)C(=O)OCC
InChI:
InChI=1S/C10H16O6/c1-4-14-8(11)7(9(12)15-5-2)10(13)16-6-3/h7H,4-6H2,1-3H3
Key Properties
Boiling Point
253 °C
CAS Common Chemistry
Melting Point
29 °C
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 | 232.23 g/mol | CAS Common Chemistry |
| 232.23199999999994 g/mol | RDKit | |
| 232.094688232 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.104 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 253 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C(C(=O)OCC)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O6/c1-4-14-8(11)7(9(12)15-5-2)10(13)16-6-3/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AGZPNUZBDCYTBB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29 °C | CAS Common Chemistry |
| Name | 1,1,1-Triethyl methanetricarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 78.90000000000002 Ų | RDKit |
| LogP | 0.29190000000000005 | RDKit |
| Molar Refractivity | 53.38900000000003 | RDKit |
