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Dimethyl Dicarbonate
CAS: 4525-33-1 | C4H6O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4525-33-1
Molecular Formula:
C4H6O5
Molecular Mass:
134.09 g/mol
Names and Synonyms:
Dimethyl Dicarbonate
Dicarbonic acid, 1,3-dimethyl ester
Formic acid, oxydi-, dimethyl ester
Dicarbonic acid, dimethyl ester
Dimethyl pyrocarbonate
Dimethyl dicarbonate
Methyl pyrocarbonate
Velcorin
Pyrocarbonic acid dimethyl ester
Identifiers:
SMILES:
COC(=O)OC(=O)OC
InChI:
InChI=1S/C4H6O5/c1-7-3(5)9-4(6)8-2/h1-2H3
Key Properties
Boiling Point
52-53 °C @ Press: 4-5 Torr
CAS Common Chemistry
Melting Point
100-101.5 °C @ Solvent: Diethyl ether, Ligroine
CAS Common Chemistry
Density
1.26 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 | 134.09 g/mol | CAS Common Chemistry |
| 134.087 g/mol | RDKit | |
| 134.021523292 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.258 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyl_dicarbonate | CAS Common Chemistry |
| Boiling Point | 52-53 °C @ Press: 4-5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O5/c1-7-3(5)9-4(6)8-2/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GZDFHIJNHHMENY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-101.5 °C @ Solvent: Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | Dimethyl dicarbonate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.83 Ų | RDKit |
| LogP | 0.5358 | RDKit |
| Molar Refractivity | 25.89499999999999 | RDKit |
