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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 Mass:
138.19 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
Key Properties
Boiling Point
30 °C @ Press: 0.02 Torr
CAS Common Chemistry
Melting Point
5.5-6.5 °C
CAS Common Chemistry
Density
1.15 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 | 138.19 g/mol | CAS Common Chemistry |
| 138.188 g/mol | RDKit | |
| 138.03506518 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.145 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 30 °C @ Press: 0.02 Torr | 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 |
| LogP | 0.3710000000000001 | RDKit |
| Molar Refractivity | 31.064799999999984 | RDKit |
