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Methyl Methanesulfonate
CAS: 66-27-3 | C2H6O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66-27-3
Molecular Formula:
C2H6O3S
Molecular Mass:
110.13 g/mol
Names and Synonyms:
Methyl Methanesulfonate
Methanesulfonic acid, methyl ester
Methyl methanesulphonate
MMS
Methyl methanesulfonate
Methyl methylsulfonate
NSC 50256
Methyl mesylate
Identifiers:
SMILES:
COS(C)(=O)=O
InChI:
InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3
Key Properties
Boiling Point
203 °C @ Press: 753 Torr
CAS Common Chemistry
Melting Point
20 °C
CAS Common Chemistry
Density
1.29 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 | 110.13 g/mol | CAS Common Chemistry |
| 110.13399999999999 g/mol | RDKit | |
| 110.003765052 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.2943 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_methanesulfonate | CAS Common Chemistry |
| Boiling Point | 203 °C @ Press: 753 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MBABOKRGFJTBAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20 °C | CAS Common Chemistry |
| Name | Methyl methanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | -0.40759999999999996 | RDKit |
| Molar Refractivity | 21.85279999999999 | RDKit |
