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Isopropyl Methanesulfonate
CAS: 926-06-7 | C4H10O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
926-06-7
Molecular Formula:
C4H10O3S
Molecular Weight:
138.188 g/mol
Names and Synonyms:
Isopropyl Methanesulfonate
Methanesulfonic acid, 1-methylethyl ester
Methanesulfonic acid, isopropyl ester
Isopropyl methanesulphonate
Isopropyl methanesulfonate
Isopropyl mesylate
2-Propyl methanesulfonate
Identifiers:
SMILES:
CC(C)OS(C)(=O)=O
InChI:
InChI=1S/C4H10O3S/c1-4(2)7-8(3,5)6/h4H,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.19 g/mol | Legacy Database |
| density | 1.15 g/cm³ | Legacy Database |
| cas-boiling-point | 30 °C @ Press: 0.02 Torr None | Legacy Database |
| cas-canonical-smile | O=S(=O)(OC(C)C)C None | Legacy Database |
| cas-density | 1.145 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O3S/c1-4(2)7-8(3,5)6/h4H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SWWHCQCMVCPLEQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 5.5-6.5 °C None | Legacy Database |
| cas-name | Isopropyl methanesulfonate None | Legacy Database |
| LogP | 0.3710000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.188 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.03506518 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.064799999999984 | RDKit |
