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Molecule
Diethyl Oxalate
CAS: 95-92-1 · C6H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 95-92-1
- Molecular Formula
- C6H10O4
- Molecular Mass
- 146.14 g/mol
Identifiers
CAS Registry Number
95-92-1
SMILES
CCOC(=O)C(=O)OCC
InChI Key
WYACBZDAHNBPPB-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3
Names and Synonyms
- Diethyl Oxalate Synonym
- Ethanedioic acid, 1,2-diethyl ester Synonym
- Oxalic acid, diethyl ester Synonym
- Ethanedioic acid, diethyl ester Synonym
- Diethyl ethanedioate Synonym
- Diethyl oxalate Synonym
- Ethyl oxalate Synonym
- NSC 8851 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.14 g/mol | CAS Common Chemistry |
| 146.14199999999997 g/mol | RDKit | |
| 146.142 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0785 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WYACBZDAHNBPPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -38.5 °C | CAS Common Chemistry |
| Name | Diethyl oxalate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 0.11260000000000003 | RDKit |
| 0.1126 | RDKit | |
| Molar Refractivity | 33.26599999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 146.0579088 g/mol | RDKit |
| Boiling Point | 185.7 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 146.14 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O4.
