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| CAS No.: | 16156-54-0 |
|---|---|
| Name: | 2-BUTYLMETHANESULPHONATE |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C5H12O3S |
| Molecular Weight: | 152.214 |
| Synonyms: | Methanesulfonicacid, sec-butyl ester (6CI,7CI,8CI);sec-Butyl methanesulfonate;sec-Butyl mesylate;2-Butyl methanesulfonate;2-Butyl methanesulphonate; |
| Density: | 1.096 g/cm3 |
| Boiling Point: | 236.8 °C at 760 mmHg |
| Flash Point: | 97 °C |
| PSA: | 51.75000 |
| LogP: | 1.84190 |
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Specification
The IUPAC name of Methanesulfonic acid, 1-methylpropyl ester is butan-2-yl methanesulfonate. With the CAS registry number 16156-54-0, it is also named as sec-Butyl methanesulfonate. The product's classification code is Mutation data. In addition, its molecular formula is C5H12O3S and molecular weight is 152.212.
The other characteristics of Methanesulfonic acid, 1-methylpropyl ester can be summarized as: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.84; (4)ACD/LogD (pH 7.4): 0.84; (5)ACD/BCF (pH 5.5): 2.58; (6)ACD/BCF (pH 7.4): 2.58; (7)ACD/KOC (pH 5.5): 68.59; (8)ACD/KOC (pH 7.4): 68.59; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 51.75 Å2; (13)Index of Refraction: 1.428; (14)Molar Refractivity: 35.72 cm3; (15)Molar Volume: 138.8 cm3; (16)Polarizability: 14.16×10-24cm3; (17)Surface Tension: 32.4 dyne/cm; (18)Density: 1.096 g/cm3; (19)Flash Point: 97 °C; (20)Enthalpy of Vaporization: 45.44 kJ/mol; (21)Boiling Point: 236.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0714 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=S(=O)(OC(C)CC)C
(2)InChI: InChI=1/C5H12O3S/c1-4-5(2)8-9(3,6)7/h5H,4H2,1-3H3
(3)InChIKey: BQWQGEBNCNNFCI-UHFFFAOYAD