5-Oxo-5-(4-thiomethylphenyl)valeric acid

Base Information

• Chemical Name: 5-Oxo-5-(4-thiomethylphenyl)valeric acid
• CAS No.: 845790-49-0
• Molecular Formula: C₁₂H₁₄O₃S
• Molecular Weight: 238.307
• Hs Code.: 2930909090
• European Community (EC) Number: 675-334-9
• DSSTox Substance ID: DTXSID40375087
• Wikidata: Q82163626
• Mol file: 845790-49-0.mol

Synonyms:5-Oxo-5-(4-thiomethylphenyl)valeric acid;845790-49-0;5-(4-methylsulfanylphenyl)-5-oxopentanoic acid;5-Oxo-5-(4-thioformylphenyl)pentanoic acid;5-(4-(methylthio)phenyl)-5-oxopentanoic acid;DTXSID40375087;MFCD01320086;AKOS009164783;FS-6284;CS-0366917;5-(4-Methylsulfanyl-phenyl)-5-oxo-pentanoic acid

Chemical Property of 5-Oxo-5-(4-thiomethylphenyl)valeric acid

Chemical Property:

• Vapor Pressure: 3.97E-09mmHg at 25°C
• Boiling Point: 456.6°C at 760 mmHg
• Flash Point: 229.9°C
• PSA: 79.67000
• Density: 1.22g/cm³
• LogP: 2.84610
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 238.06636548
• Heavy Atom Count: 16
• Complexity: 245

Purity/Quality:

99% ^*data from raw suppliers

5-oxo-5-(4-thiomethylphenyl)valericacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CSC1=CC=C(C=C1)C(=O)CCCC(=O)O

Technology Process of 5-Oxo-5-(4-thiomethylphenyl)valeric acid

There total 3 articles about 5-Oxo-5-(4-thiomethylphenyl)valeric acid 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:

ethyl glutaroyl chloride (5205-39-0) → 5-(4-methylsulfanyl-phenyl)-5-oxo-valeric acid (845790-49-0)

Guidance literature:

Multi-step reaction with 2 steps

1: aluminium chloride; 1.1.2.2-tetrachloro-ethane

With aluminium trichloride; 1,1,2,2-tetrachloroethane;

Reference yield:

methyl-phenyl-thioether (100-68-5) → 5-(4-methylsulfanyl-phenyl)-5-oxo-valeric acid (845790-49-0)

Guidance literature:

Multi-step reaction with 2 steps

1: aluminium chloride; 1.1.2.2-tetrachloro-ethane

With aluminium trichloride; 1,1,2,2-tetrachloroethane;

Reference yield:

5-(4-methylsulfanyl-phenyl)-5-oxo-valeric acid ethyl ester (854859-01-1) → 5-(4-methylsulfanyl-phenyl)-5-oxo-valeric acid (845790-49-0)

Guidance literature:

upstream raw materials:

5-(4-methylsulfanyl-phenyl)-5-oxo-valeric acid ethyl ester

ethyl glutaroyl chloride

methyl-phenyl-thioether

Downstream raw materials:

5-(4-methylthiophenyl)pentanoic acid