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1-Butanol, 2-methyl-,1-(4-methylbenzenesulfonate), (2S)- (38261-81-3)

Identification
Name:1-Butanol, 2-methyl-,1-(4-methylbenzenesulfonate), (2S)-
Synonyms:1-Butanol,2-methyl-, 4-methylbenzenesulfonate, (2S)- (9CI); 1-Butanol, 2-methyl-,4-methylbenzenesulfonate, (S)-; (+)-2-Methyl-1-butanol p-toluenesulfonate;(+)-2-Methyl-1-butyl 4-methylbenzenesulfonate; (S)-(+)-2-Methylbutyl tosylate;(S)-2-Methyl-1-(p-toluenesulfonyloxy)butane; (S)-2-Methyl-1-butanol4-toluenesulfonate; (S)-2-Methyl-1-butyl p-toluenesulfonate;(S)-2-Methyl-1-butyl tosylate; (S)-2-Methylbutyl p-toluenesulfonate;(S)-2-Methylbutyl toluenesulfonate; (S)-2-Methylbutyl tosylate;Toluene-4-sulfonic acid (S)-2-methylbutyl ester; p-Toluenesulfonic acid(S)-2-methylbutyl ester
CAS:38261-81-3
Molecular Formula: C12H18 O3 S
Molecular Weight: 242.33
InChI: InChI=1/C12H18O3S/c1-4-10(2)9-15-16(13,14)12-8-6-5-7-11(12)3/h5-8,10H,4,9H2,1-3H3/t10-/m0/s1
Molecular Structure: (C12H18O3S) 1-Butanol,2-methyl-, 4-methylbenzenesulfonate, (2S)- (9CI); 1-Butanol, 2-methyl-,4-methylbenzenesulf...
Properties
Density:1.11
Refractive index:1.503
Specification:

The (S)-2-Methylbutyl p-toluenesulfonate, with the CAS registry number 38261-81-3, has the IUPAC name of (2S)-2-methylbutyl 4-methylbenzenesulfonate. It is a kind of organics, and should be stored at dry and cool environment. And the molecular formula of the chemical is C12H18O3S.

The characteristics of (S)-2-Methylbutyl p-toluenesulfonate are as followings: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.24; (4)ACD/LogD (pH 7.4): 3.24; (5)ACD/BCF (pH 5.5): 170.73; (6)ACD/BCF (pH 7.4): 170.73; (7)ACD/KOC (pH 5.5): 1378.78; (8)ACD/KOC (pH 7.4): 1378.78; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 51.75 Å2; (13)Index of Refraction: 1.502; (14)Molar Refractivity: 65.06 cm3; (15)Molar Volume: 220.2 cm3; (16)Polarizability: 25.79×10-24cm3; (17)Surface Tension: 36.1 dyne/cm; (18)Density: 1.1 g/cm3; (19)Flash Point: 161.8 °C; (20)Enthalpy of Vaporization: 56.46 kJ/mol; (21)Boiling Point: 343.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000135 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(OC[C@@H](C)CC)c1ccc(cc1)C
(2)InChI: InChI=1/C12H18O3S/c1-4-10(2)9-15-16(13,14)12-7-5-11(3)6-8-12/h5-8,10H,4,9H2,1-3H3/t10-/m0/s1
(3)InChIKey: HPEVJTNZYIMANV-JTQLQIEIBG

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