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Butyl methanesulfonate

Butyl methanesulfonate structure

CAS No:
1912-32-9
Formula:
C5H12O3S
Chemical Name:
Butyl methanesulfonate
Synonyms:
Methanesulfonic acid,butyl ester;Butyl methanesulfonate;n-Butyl methanesulfonate;Butyl mesylate;NSC 36060;Methanesulfonic acid n-butyl ester
Categories:
Analytical Chemistry > Standard

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Butyl methanesulfonate Basic Attributes

Molecular Weight：

152.21

Exact Mass：

152.21

EC Number：

217-620-4

UNII：

23G806JP9G

NSC Number：

36060

DSSTox ID：

DTXSID6073281

HScode：

29049090

Characteristics

PSA：

51.8

XLogP3：

0.9

Density：

1.1074 g/cm³ @ Temp: 20 °C

Boiling Point：

105-106 °C

Flash Point：

102.0±18.7 °C

Refractive Index：

1.5151 (estimate)

Flammability characteristics：

Thermal decomposition to emit toxic sulfur oxide fumes

Safety Information

hazard class code：

22-36-43-36/37/38

safety instructions：

26-36/37-37

RTECS Number：

PB1425000

Marks：

Storage features：

Warehouse ventilated, low temperature and dry

Drug Information

MeSH Entry Terms：

butyl methanesulfonate

Butyl methanesulfonate Use and Manufacturing

To a solution of butanol (500 mg, 6.7 mmol) in dry CH2Cl2 (10 mL) pyridine (0.82 mL, 10.1 mmol) and MsCl (0.78 mL, 10.1 mmol) were added in sequence. The reaction was stirred at 0°C and allowed to warm to temperature. After 6 h, the mixture was quenched with MeOH and concentrated, then diluted with ethyl acetate (50 mL), washed with 1M HCl (10 mL), saturated NaHCO3 (10 mL) and saturated brine (10 mL), the organic layer was dried over anhydrous Na2SO4 and concentrated. The resulting residue was purified by silica gel column chromatography to afford compound 2 as colorless oil (0.94 g, 92percent). 1H NMR (400 MHz, CDCl3) δ 4.24 (t, J = 13.2, 6.4 Hz, 2H), 3.01 (s, 3H), 1.76–1.72 (m, 2H), 1.48–1.42 (m, 2H), 0.96 (t, J = 12.8, 7.6 Hz, 3H); 13C NMR (100 MHz, CDCl3) δ 69.99, 37.30, 31.05, 18.67, 13.48.HRMS(ESI) calcd for [C5H12SO3 +Na]+ 175.0405, found 175.0401A) Methanesulfonic acid butyl ester. n-Butanol (6.7 g, 8.2 mL, 0.090 mol) was dissolved in 30 mL anhydrous methylene chloride and diisopropylethylamine (19.4 g, 26.1 mL, 0.150 mol) was added. The solution was cooled to -5 Methanesulfonyl chloride (15.45 g, 0.13 mol) was added to a mixture of n-butanol (10 g, 0.13 mol), triethylamine (26.3 g, 0.26 mol) and dichloromethane (150 g) at 10 C. After being stirred at room temperature overnight, water (100 g) was added to the reaction mixture and the layers were separated. The organic layer was concentrated in vacuo at room temperature. This gave 18 g (90percent) of the title mesylate as an oil. 1H NMR analysis supports the stated structure. *Previously described in J. Amer. Chem. Soc. 1933, 55, 345-349.

Computed Properties

Molecular Weight:152.21
XLogP3:0.9
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:152.05071541
Monoisotopic Mass:152.05071541
Topological Polar Surface Area:51.8
Heavy Atom Count:9
Complexity:142
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 1912-32-9

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