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Molecule
Dimethyl Dicarbonate
CAS: 4525-33-1 · C4H6O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4525-33-1
- Molecular Formula
- C4H6O5
- Molecular Mass
- 134.09 g/mol
Identifiers
CAS Registry Number
4525-33-1
SMILES
COC(=O)OC(=O)OC
InChI Key
GZDFHIJNHHMENY-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O5/c1-7-3(5)9-4(6)8-2/h1-2H3
Names and Synonyms
- Dimethyl Dicarbonate Common Name
- Dicarbonic acid, 1,3-dimethyl ester Synonym
- Formic acid, oxydi-, dimethyl ester Synonym
- Dicarbonic acid, dimethyl ester Synonym
- Dimethyl pyrocarbonate Synonym
- Dimethyl dicarbonate Synonym
- Methyl pyrocarbonate Synonym
- Velcorin Synonym
- Pyrocarbonic acid dimethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.09 g/mol | CAS Common Chemistry |
| 134.087 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.258 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyl_dicarbonate | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 134.021523292 g/mol | RDKit |
| Boiling Point | 52-53 °C @ 4-5 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 = 134.09 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O5.
