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Methyl Ethanesulfonate
CAS: 1912-28-3 | C3H8O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1912-28-3
Molecular Formula:
C3H8O3S
Molecular Mass:
124.16 g/mol
Names and Synonyms:
Methyl Ethanesulfonate
Ethanesulfonic acid, methyl ester
Methyl ethanesulfonate
Methyl ethylsulfonate
Identifiers:
SMILES:
CCS(=O)(=O)OC
InChI:
InChI=1S/C3H8O3S/c1-3-7(4,5)6-2/h3H2,1-2H3
Key Properties
Boiling Point
100-101 °C @ Press: 24 Torr
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 | 124.16 g/mol | CAS Common Chemistry |
| 124.16099999999999 g/mol | RDKit | |
| 124.019415116 g/mol | RDKit | |
| Boiling Point | 100-101 °C @ Press: 24 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C3H8O3S/c1-3-7(4,5)6-2/h3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YLJRCXSSKLWCDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl ethanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | -0.01749999999999985 | RDKit |
| Molar Refractivity | 26.46979999999999 | RDKit |
