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| CAS No.: | 16156-53-9 |
|---|---|
| Name: | 2-METHYLPROPYLMETHANESULPHONATE |
| Molecular Structure: | |
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| Formula: | C5H12O3S |
| Molecular Weight: | 152.214 |
| Synonyms: | Methanesulfonicacid, isobutyl ester (6CI,7CI,8CI);2-Methylpropyl methanesulfonate;Isobutylmethanesulfonate; |
| Density: | 1.096 g/cm3 |
| Boiling Point: | 236.8 °C at 760 mmHg |
| Flash Point: | 97 °C |
| PSA: | 51.75000 |
| LogP: | 1.69940 |
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Specification
The Methanesulfonic acid, 2-methylpropyl ester is an organic compound with the formula C5H12O3S. The systematic name of this chemical is 2-methylpropyl methanesulfonate. With the CAS registry number 16156-53-9, it is also named as Isobutyl methanesulfonate.
Physical properties about Methanesulfonic acid, 2-methylpropyl ester are: (1)ACD/LogP: 0.84; (2)ACD/LogD (pH 5.5): 0.84; (3)ACD/LogD (pH 7.4): 0.84; (4)ACD/BCF (pH 5.5): 2.58; (5)ACD/BCF (pH 7.4): 2.58; (6)ACD/KOC (pH 5.5): 68.59; (7)ACD/KOC (pH 7.4): 68.59; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 51.75 Å2; (11)Index of Refraction: 1.428; (12)Molar Refractivity: 35.72 cm3; (13)Molar Volume: 138.8 cm3; (14)Polarizability: 14.16×10-24cm3; (15)Surface Tension: 32.4 dyne/cm; (16)Density: 1.096 g/cm3; (17)Flash Point: 97 °C; (18)Enthalpy of Vaporization: 45.44 kJ/mol; (19)Boiling Point: 236.8 °C at 760 mmHg; (20)Vapour Pressure: 0.0714 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(OCC(C)C)C
(2)InChI: InChI=1/C5H12O3S/c1-5(2)4-8-9(3,6)7/h5H,4H2,1-3H3
(3)InChIKey: PZMKMCFRTKGVOL-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C5H12O3S/c1-5(2)4-8-9(3,6)7/h5H,4H2,1-3H3
(5)Std. InChIKey: PZMKMCFRTKGVOL-UHFFFAOYSA-N