Pentyl toluene-4-sulphonate

Base Information

• Chemical Name: Pentyl toluene-4-sulphonate
• CAS No.: 4450-76-4
• Molecular Formula: C12H18 O3 S
• Molecular Weight: 242.339
• Hs Code.: 2905199090
• European Community (EC) Number: 224-693-6
• UNII: DW5VSZ3H8S
• DSSTox Substance ID: DTXSID30196203
• Nikkaji Number: J205.839A
• Wikidata: Q83069272
• Mol file: 4450-76-4.mol

Synonyms:Pentyl toluene-4-sulphonate;Pentyl 4-methylbenzenesulfonate;4450-76-4;PENTYL TOLUENE-4-SULFONATE;Benzenesulfonic acid, 4-methyl-, pentyl ester;DW5VSZ3H8S;EINECS 224-693-6;pentyl p-toluenesulfonate;UNII-DW5VSZ3H8S;p-Toluolsulfosaureamylester;SCHEMBL283871;Pentyl 4-methylbenzenesulphonate;DTXSID30196203;Pentyl 4-methylbenzenesulfonate #;p-Toluenesulfonic acid pentyl ester;pentyl 4-methylbenzene-1-sulfonate;MFCD00093779;AKOS024338806;Benzenesulphonic acid, 4-methyl-, pentyl ester;EN300-6935674

Chemical Property of Pentyl toluene-4-sulphonate

Chemical Property:

• Vapor Pressure: 9.2E-05mmHg at 25°C
• Boiling Point: 349.9°Cat760mmHg
• Flash Point: 165.4°C
• PSA: 51.75000
• Density: 1.102g/cm³
• LogP: 3.97130
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 242.09766561
• Heavy Atom Count: 16
• Complexity: 271

Purity/Quality:

97% ^*data from raw suppliers

PENTYL-PARA-TOLUENESULFONATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCOS(=O)(=O)C1=CC=C(C=C1)C

Technology Process of Pentyl toluene-4-sulphonate

There total 5 articles about Pentyl toluene-4-sulphonate 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: 82.0%

pentan-1-ol (71-41-0) + p-toluenesulfonyl chloride (98-59-9) → 1-pentyl tosylate (4450-76-4)

Guidance literature:

With potassium carbonate; 1-hexadecyl-1H-imidazole; In water; at 25 ℃; for 4h;

DOI:10.1021/ol900125y

Reference yield: 80.0%

pentan-1-ol (71-41-0) + toluene-4-sulfonic acid (104-15-4) → 1-pentyl tosylate (4450-76-4)

Guidance literature:

Fe⁽³⁺⁾-exchanged montmorillonite clay; In 1,2-dichloro-ethane; at 80 ℃; for 2h;

DOI:10.1016/S0040-4020(00)00626-8

Reference yield: 79.0%

2-(pentyloxy)tetrahydro-2H-pyran (32767-70-7) + p-toluenesulfonyl chloride (98-59-9) → 1-pentyl tosylate (4450-76-4)

Guidance literature:

With FeCl₃-Montmorillonite K-10; In acetonitrile; for 7h; Heating;

DOI:10.1515/znb-2005-0711

upstream raw materials:

pentan-1-ol

p-toluenesulfonyl chloride

toluene-4-sulfonic acid

2-(pentyloxy)tetrahydro-2H-pyran

Downstream raw materials:

nonane

3-Jod-5-methoxycarbonyl-benzoesaeure-n-pentylester

3-hydroxy-6-(pentyloxy)phthalonitrile

N-pentyl-O-tert-butyltyrosylglycylglycylphenylalanylleucine methyl ester