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Molecule
Isopropyl Methanesulfonate
CAS: 926-06-7 · C4H10O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 926-06-7
- Molecular Formula
- C4H10O3S
- Molecular Mass
- 138.19 g/mol
Identifiers
CAS Registry Number
926-06-7
SMILES
CC(C)OS(C)(=O)=O
InChI Key
SWWHCQCMVCPLEQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O3S/c1-4(2)7-8(3,5)6/h4H,1-3H3
Names and Synonyms
- Isopropyl Methanesulfonate Synonym
- Methanesulfonic acid, 1-methylethyl ester Synonym
- Methanesulfonic acid, isopropyl ester Synonym
- Isopropyl methanesulphonate Synonym
- Isopropyl methanesulfonate Synonym
- Isopropyl mesylate Synonym
- 2-Propyl methanesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.19 g/mol | CAS Common Chemistry |
| 138.188 g/mol | RDKit | |
| 138.181 g/mol | chempirical lib | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.145 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(OC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O3S/c1-4(2)7-8(3,5)6/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SWWHCQCMVCPLEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.5-6.5 °C | CAS Common Chemistry |
| Name | Isopropyl methanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.3710000000000001 | RDKit |
| 0.371 | RDKit | |
| Molar Refractivity | 31.064799999999984 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 138.03506518 g/mol | RDKit |
| Boiling Point | 30 °C @ 0.02 Torr | CAS Common Chemistry |
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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MW = 138.19 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10O3S.
