Back to Search
Molecule
Dimethyl Oxalate
CAS: 553-90-2 · C4H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 553-90-2
- Molecular Formula
- C4H6O4
- Molecular Mass
- 118.09 g/mol
Identifiers
CAS Registry Number
553-90-2
SMILES
COC(=O)C(=O)OC
InChI Key
LOMVENUNSWAXEN-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3
Names and Synonyms
- Dimethyl Oxalate Common Name
- Ethanedioic acid, 1,2-dimethyl ester Synonym
- Ethanedioic acid, dimethyl ester Synonym
- Oxalic acid, dimethyl ester Synonym
- Dimethyl oxalate Synonym
- Methyl oxalate Synonym
- NSC 9374 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.09 g/mol | CAS Common Chemistry |
| 118.088 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyl_oxalate | CAS Common Chemistry |
| Boiling Point | 163.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LOMVENUNSWAXEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54.3 °C | CAS Common Chemistry |
| Name | Dimethyl oxalate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | -0.6676000000000002 | RDKit |
| -0.6676 | RDKit | |
| Molar Refractivity | 24.03199999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 118.02660867200001 g/mol | RDKit |
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
Convert
Quick conversion
MW = 118.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O4.
