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Molecule
1,1,1-Triethyl Methanetricarboxylate
CAS: 6279-86-3 · C10H16O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6279-86-3
- Molecular Formula
- C10H16O6
- Molecular Mass
- 232.23 g/mol
Identifiers
CAS Registry Number
6279-86-3
SMILES
CCOC(=O)C(C(=O)OCC)C(=O)OCC
InChI Key
AGZPNUZBDCYTBB-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1,1-Triethyl Methanetricarboxylate Synonym
- Methanetricarboxylic acid, 1,1,1-triethyl ester Synonym
- Methanetricarboxylic acid, triethyl ester Synonym
- 1,1,1-Triethyl methanetricarboxylate Synonym
- Tricarbethoxymethane Synonym
- Triethyl methanetricarboxylate Synonym
- Tris(ethoxycarbonyl)methane Synonym
- Tri(ethoxycarbonyl)methane Synonym
- Tricarboethoxymethane Synonym
- Diethyl (carboethoxy)malonate Synonym
- NSC 11006 Synonym
- Diethyl (ethoxycarbonyl)malonate Synonym
- Diethyl 2-ethoxycarbonylmalonate Synonym
- 2-Ethoxycarbonyl-malonic acid diethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.23 g/mol | CAS Common Chemistry |
| 232.23199999999994 g/mol | RDKit | |
| 232.232 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.104 g/cm3 @ 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 |
| 78.9 Ų | RDKit | |
| LogP | 0.29190000000000005 | RDKit |
| 0.2919 | RDKit | |
| Molar Refractivity | 53.38900000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 232.094688232 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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 = 232.23 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
