CAS No.38261-81-3,P-TOLUENESULFONIC ACID (S)-2-METHYLBUTYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	38261-81-3
Name:	P-TOLUENESULFONIC ACID (S)-2-METHYLBUTYL ESTER
Article Data:	44

Formula:	C₁₂H₁₈O₃S
Molecular Weight:	242.339
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;
Density:	1.1 g/cm³
Boiling Point:	343.9 °C at 760 mmHg
Flash Point:	161.8 °C
PSA:	51.75000
LogP:	3.82720

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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