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50896-54-3

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Basic Information
CAS No.: 50896-54-3
Name: (S)-(+)-1-METHYLPROPYL 4-METHYLBENZENESULFONATE
Article Data: 19
Molecular Structure:
Molecular Structure of 50896-54-3 ((S)-(+)-1-METHYLPROPYL 4-METHYLBENZENESULFONATE)
Formula: C11H16O3S
Molecular Weight: 228.312
Synonyms: Benzenesulfonicacid, 4-methyl-, 1-methylpropyl ester, (S)-;(S)-2-Butanol p-toluenesulfonate;(S)-2-Butyl 4-methylbenzenesulfonate;(S)-sec-Butyl tosylate;(2S)-butan-2-yl 4-methylbenzenesulfonate;(1S)-1-methylpropyl 4-methylbenzenesulfonate;(S)-(+)-1-Methylpropyl 4-methylbenzenesulfonate;
Density: 1.121g/cm3
Boiling Point: 329.072 °C at 760 mmHg
Flash Point: 152.818 °C
Appearance: Colorless to light yellow liquid
Hazard Symbols: CorrosiveC
Risk Codes: 34
Safety: 26-27-36/37/39
Transport Information: UN 1760 8/PG 3
PSA: 51.75000
LogP: 3.57960
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Specification

The Benzenesulfonic acid,4-methyl-, (1S)-1-methylpropyl ester, with the CAS registry number 50896-54-3, has the systematic name of (2S)-butan-2-yl 4-methylbenzenesulfonate. It is a kind of colorless to light yellow liquid, and belongs to the following product categories: Chiral; Chiral Building Blocks; Organic Building Blocks; Sulfonates/Sulfinates. And the molecular formula of the chemical is C11H16O3S.

The characteristics of Benzenesulfonic acid,4-methyl-, (1S)-1-methylpropyl ester are as followings: (1)ACD/LogP: 2.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 67; (6)ACD/BCF (pH 7.4): 67; (7)ACD/KOC (pH 5.5): 709; (8)ACD/KOC (pH 7.4): 709; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 51.75 Å2; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 60.431 cm3; (15)Molar Volume: 203.746 cm3; (16)Polarizability: 23.957×10-24cm3; (17)Surface Tension: 36.303 dyne/cm; (18)Density: 1.121 g/cm3; (19)Flash Point: 152.818 °C; (20)Enthalpy of Vaporization: 54.883 kJ/mol; (21)Boiling Point: 329.072 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You should be cautious while dealing with this chemical. It may cause burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection; Take off immediately all contaminated clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(O[C@@H](C)CC)c1ccc(cc1)C
(2)InChI: InChI=1/C11H16O3S/c1-4-10(3)14-15(12,13)11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3/t10-/m0/s1
(3)InChIKey: AYHWQTQILBGWRN-JTQLQIEIBV