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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
Names and Synonyms:
Dimethyl Carbonate
Carbonic acid, dimethyl ester
Dimethyl carbonate
Methyl carbonate ((MeO)2CO)
Methyl carbonate
NSC 9371
AK 100
AK 100 (carbonate)
Identifiers:
SMILES:
COC(=O)OC
InChI:
InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3
Key Properties
Boiling Point
90-91 °C
CAS Common Chemistry
Melting Point
0.5 °C
CAS Common Chemistry
Density
1.06 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 | 90.08 g/mol | CAS Common Chemistry |
| 90.078 g/mol | RDKit | |
| 90.031694052 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0636 g/cm3 @ Temp: 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 | RDKit |
