Pent-4-yn-2-yl 4-methylbenzenesulfonate

Base Information

• Chemical Name: Pent-4-yn-2-yl 4-methylbenzenesulfonate
• CAS No.: 58456-48-7
• Molecular Formula: C12H14O3S
• Molecular Weight: 238.307
• NSC Number: 142554
• DSSTox Substance ID: DTXSID60301348
• Mol file: 58456-48-7.mol

Synonyms:pent-4-yn-2-yl 4-methylbenzenesulfonate;58456-48-7;4-Pentyn-2-ol 4-Methylbenzenesulfonate;NSC142554;starbld0031000;SCHEMBL3011609;DTXSID60301348;AKOS030254930;NSC-142554;pent-4-yn-2-yl 4-methylbenzene-1-sulfonate;EN300-4777842

Chemical Property of Pent-4-yn-2-yl 4-methylbenzenesulfonate

Chemical Property:

• Vapor Pressure: 5.23E-05mmHg at 25°C
• Boiling Point: 358.5°Cat760mmHg
• Flash Point: 170.6°C
• Density: 1.168g/cm³
• Solubility.: Chloroform, DCM, Ethyl Acetate, Methanol
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 238.06636548
• Heavy Atom Count: 16
• Complexity: 350

Purity/Quality:

99% ^*data from raw suppliers

4-Pentyn-2-ol4-Methylbenzenesulfonate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC(C)CC#C
• Uses: 4-Pentyn-2-ol 4-Methylbenzenesulfonate is an intermediate in the synthesis of 3-Penten-1-yne (P227430), a compound used in the preparation of aliphatic and terminal alkynes.

Technology Process of Pent-4-yn-2-yl 4-methylbenzenesulfonate

There total 2 articles about Pent-4-yn-2-yl 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: 94.0%

4-pentyn-2-ol (2117-11-5) + p-toluenesulfonyl chloride (98-59-9) → toluene-4-sulfonic acid-1-methylbut-3-ynyl ester (58456-48-7)

Guidance literature:

With pyridine; for 18h; Ambient temperature;

DOI:10.1021/jo00059a049

Reference yield:

→ toluene-4-sulfonic acid-1-methylbut-3-ynyl ester (58456-48-7)

Guidance literature:

/BRN= 3304257/;

DOI:10.1039/jr9500003650

Reference yield: 91.0%

toluene-4-sulfonic acid-1-methylbut-3-ynyl ester (58456-48-7) → pent-3-en-1-yne (2206-23-7,1574-40-9,2004-69-5)

Guidance literature:

With potassium hydroxide; "All" detergent; In water;

DOI:10.1021/ja00310a048

upstream raw materials:

4-pentyn-2-ol

p-toluenesulfonyl chloride

Downstream raw materials:

pent-3-en-1-yne

Z-pent-3-en-1-yne

(E)-3-penten-1-yne

cis,cis,cis-2,4,6-octatriene