O,O-Diethyl S-pentyl phosphorothioate

Base Information

• Chemical Name: O,O-Diethyl S-pentyl phosphorothioate
• CAS No.: 995-51-7
• Molecular Formula: C₉H₂₁O₃PS
• Molecular Weight: 240.304
• DSSTox Substance ID: DTXSID10912685
• Wikidata: Q82883032
• Mol file: 995-51-7.mol

Synonyms:O,O-Diethyl S-pentyl phosphorothioate;995-51-7;Ethyl pentyl phosphorothioate;BRN 1707956;Phosphorothioic acid, O,O-diethyl S-pentyl ester;SCHEMBL12138184;DTXSID10912685

Chemical Property of O,O-Diethyl S-pentyl phosphorothioate

Chemical Property:

• Vapor Pressure: 0.00436mmHg at 25°C
• Boiling Point: 287.2°C at 760 mmHg
• Flash Point: 127.5°C
• PSA: 70.64000
• Density: 1.054g/cm³
• LogP: 4.09090
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 240.09490270
• Heavy Atom Count: 14
• Complexity: 165

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCSP(=O)(OCC)OCC

Technology Process of O,O-Diethyl S-pentyl phosphorothioate

There total 2 articles about O,O-Diethyl S-pentyl phosphorothioate 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: 77.0%

n-pentanethiol (110-66-7) + phosphonic acid diethyl ester (762-04-9) → O,O-diethyl (S)-pentylphosphorothioate (995-51-7)

Guidance literature:

With oxygen; nickel diacetate; yttrium(III) trifluoromethanesulfonate; In N,N-dimethyl-formamide; at 70 ℃; for 16h; Reagent/catalyst;

DOI:10.1021/acs.joc.9b00194

Reference yield:

→ O,O-diethyl (S)-pentylphosphorothioate (995-51-7)

Guidance literature:

n-Pentanthiol, Natrium, Phosphorsaeurediethylesterchlorid;

DOI:10.1021/bi00844a043

upstream raw materials:

n-pentanethiol

phosphonic acid diethyl ester