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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
Names and Synonyms:
Dimethyl Oxalate
Ethanedioic acid, 1,2-dimethyl ester
Ethanedioic acid, dimethyl ester
Oxalic acid, dimethyl ester
Dimethyl oxalate
Methyl oxalate
NSC 9374
Identifiers:
SMILES:
COC(=O)C(=O)OC
InChI:
InChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3
Key Properties
Boiling Point
163.5 °C
CAS Common Chemistry
Melting Point
54.3 °C
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 | 118.09 g/mol | CAS Common Chemistry |
| 118.088 g/mol | RDKit | |
| 118.02660867200001 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 |
| LogP | -0.6676000000000002 | RDKit |
| Molar Refractivity | 24.03199999999999 | RDKit |
