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Molecule
Dimethyl Carbonate
CAS: 616-38-6 · C3H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 616-38-6
- Molecular Formula
- C3H6O3
- Molecular Mass
- 90.08 g/mol
Identifiers
CAS Registry Number
616-38-6
SMILES
COC(=O)OC
InChI Key
IEJIGPNLZYLLBP-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3
Names and Synonyms
- Dimethyl Carbonate Synonym
- Carbonic acid, dimethyl ester Synonym
- Dimethyl carbonate Synonym
- Methyl carbonate ((MeO)2CO) Synonym
- Methyl carbonate Synonym
- NSC 9371 Synonym
- AK 100 Synonym
- AK 100 (carbonate) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.08 g/mol | CAS Common Chemistry |
| 90.078 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0636 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyl_carbonate | CAS Common Chemistry |
| Boiling Point | 90-91 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IEJIGPNLZYLLBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 0.5 °C | CAS Common Chemistry |
| Name | Dimethyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 0.3992 | RDKit |
| Molar Refractivity | 19.413999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 90.031694052 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
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Quick conversion
MW = 90.08 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6O3.
