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Butyl Methanesulfonate
CAS: 1912-32-9 | C5H12O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1912-32-9
Molecular Formula:
C5H12O3S
Molecular Mass:
152.22 g/mol
Names and Synonyms:
Butyl Methanesulfonate
Methanesulfonic acid, butyl ester
Butyl methanesulfonate
n-Butyl methanesulfonate
Butyl mesylate
NSC 36060
Methanesulfonic acid n-butyl ester
Identifiers:
SMILES:
CCCCOS(C)(=O)=O
InChI:
InChI=1S/C5H12O3S/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3
Key Properties
Boiling Point
105-106 °C
CAS Common Chemistry
Density
1.11 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 | 152.22 g/mol | CAS Common Chemistry |
| 152.21499999999997 g/mol | RDKit | |
| 152.050715244 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1074 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 105-106 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(OCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O3S/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LFLBHTZRLVHUQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl methanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.7627 | RDKit |
| Molar Refractivity | 35.7038 | RDKit |
