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Molecule
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
Identifiers
CAS Registry Number
1912-32-9
SMILES
CCCCOS(C)(=O)=O
InChI Key
LFLBHTZRLVHUQC-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O3S/c1-3-4-5-8-9(2,6)7/h3-5H2,1-2H3
Names and Synonyms
- Butyl Methanesulfonate Common Name
- Methanesulfonic acid, butyl ester Synonym
- Butyl methanesulfonate Synonym
- n-Butyl methanesulfonate Synonym
- Butyl mesylate Synonym
- NSC 36060 Synonym
- Methanesulfonic acid n-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.22 g/mol | CAS Common Chemistry |
| 152.21499999999997 g/mol | RDKit | |
| 152.215 g/mol | RDKit | |
| 152.208 g/mol | chempirical lib | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1074 g/cm3 @ 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 |
| 43.37 Ų | RDKit | |
| LogP | 0.7627 | RDKit |
| Molar Refractivity | 35.7038 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 152.050715244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 152.22 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
