(S)-(+)-1-Methylpropyl 4-methylbenzenesulfonate

Base Information

• Chemical Name: (S)-(+)-1-Methylpropyl 4-methylbenzenesulfonate
• CAS No.: 50896-54-3
• Molecular Formula: C11H16O3S
• Molecular Weight: 228.312
• Hs Code.: 2905199090
• European Community (EC) Number: 621-524-1
• DSSTox Substance ID: DTXSID00454327
• Nikkaji Number: J63.070E
• Wikidata: Q76416588
• Mol file: 50896-54-3.mol

Synonyms:50896-54-3;(S)-(+)-1-Methylpropyl 4-methylbenzenesulfonate;[(2S)-butan-2-yl] 4-methylbenzenesulfonate;(S)-sec-Butyl 4-methylbenzenesulfonate;SCHEMBL3838479;DTXSID00454327;MFCD03093937;AKOS015897624;(S)-2-(4-Methylphenyl)sulfonyloxy-butane;p-Toluenesulfonic acid (S)-sec-butyl ester

Chemical Property of (S)-(+)-1-Methylpropyl 4-methylbenzenesulfonate

Chemical Property:

• Appearance/Colour: Colorless to light yellow liquid
• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: n20/D 1.504(lit.)
• Boiling Point: 329.072 °C at 760 mmHg
• Flash Point: 152.818 °C
• PSA: 51.75000
• Density: 1.121g/cm³
• LogP: 3.57960
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 228.08201554
• Heavy Atom Count: 15
• Complexity: 271

Purity/Quality:

99% ^*data from raw suppliers

(S)-(+)-1-METHYLPROPYL 4-METHYLBENZENESULFONATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-27-36/37/39

MSDS Files:

Useful:

• Canonical SMILES: CCC(C)OS(=O)(=O)C1=CC=C(C=C1)C
• Isomeric SMILES: CC[C@H](C)OS(=O)(=O)C1=CC=C(C=C1)C

Technology Process of (S)-(+)-1-Methylpropyl 4-methylbenzenesulfonate

There total 3 articles about (S)-(+)-1-Methylpropyl 4-methylbenzenesulfonate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

(S)-2-butanol (4221-99-2) + p-toluenesulfonyl chloride (98-59-9) → (S)-(+)-1-methylpropyl p-toluenesulfonate (50896-54-3)

Guidance literature:

With dmap; triethylamine; In dichloromethane;

DOI:10.1021/ml1000068

Reference yield: 89.0%

(S)-2-butanol (4221-99-2) + di(8-hydroxy-1-naphthyl)disulfide (408351-96-2) + p-toluenesulfonyl chloride (98-59-9) + 2-methyl-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide (62972-63-8) → (S)-(+)-1-methylpropyl p-toluenesulfonate (50896-54-3) + 8-(methylamino)-1-naphthalenethiol (173044-27-4)

Guidance literature:

With hydrogenchloride; In pyridine;

Reference yield:

→ (S)-(+)-1-methylpropyl p-toluenesulfonate (50896-54-3)

Guidance literature:

With potassium permanganate; magnesium sulfate; acetone;

upstream raw materials:

(S)-2-butanol

p-toluenesulfonyl chloride

di(8-hydroxy-1-naphthyl)disulfide

2-methyl-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide

Downstream raw materials:

(1R)-1-methylpropyl benzoate

(R)-(-)-s-butyl phenyl sulfide

(R)-sec-butyl p-tolyl sulfide

(R)-(-)-s-butyl p-nitrophenyl sulfide

Refernces

• 1、 Guo, Yongxian,Liu, Yin,Gong, Yanjun,Xiong, Wei,Zhang, Chuang,Zhao, Jincai,Che, Yanke. "Kinetic Control of a Self-Assembly Pathway towards Hidden Chiral Microcoils". supporting information. p. 7463 - 7468. Retrieved 2019/05/16.
• 2、 Ma, Xiaojie,Zhang, Yibin,Zheng, Yingxuan,Zhang, Yifan,Tao, Xia,Che, Yanke,Zhao, Jincai. "Highly fluorescent one-handed nanotubes assembled from a chiral asymmetric perylene diimide". supporting information. p. 4231 - 4233. Retrieved 2015/03/18.