Hexanoic acid, 6-(methylthio)-

Base Information

• Chemical Name: Hexanoic acid, 6-(methylthio)-
• CAS No.: 54293-06-0
• Molecular Formula: C7H14O2S
• Molecular Weight: 162.25000
• European Community (EC) Number: 862-501-8
• DSSTox Substance ID: DTXSID90441362
• Nikkaji Number: J777.335H
• Wikidata: Q82258121
• Mol file: 54293-06-0.mol

Synonyms:Hexanoic acid, 6-(methylthio)-;54293-06-0;6-methylsulfanylhexanoic Acid;6-(Methylthio)hexanoic acid;6-(METHYLSULFANYL)HEXANOIC ACID;7-thiaoctanoic acid;starbld0025288;SCHEMBL17323034;DTXSID90441362;AKOS013531117;EN300-1848563;A1-05752

Chemical Property of Hexanoic acid, 6-(methylthio)-

Chemical Property:

• PSA: 62.60000
• LogP: 1.99440
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 162.07145086
• Heavy Atom Count: 10
• Complexity: 93.6

Purity/Quality:

6-Methylsulfanylhexanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CSCCCCCC(=O)O

Technology Process of Hexanoic acid, 6-(methylthio)-

There total 3 articles about Hexanoic acid, 6-(methylthio)- 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: 100.0%

methylthiol (74-93-1) + 5-hexenoic acid (1577-22-6) → 6-(Methylthio)hexanoic acid (54293-06-0)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); at -20 ℃; for 6h; Irradiation;

DOI:10.1007/BF00598411

Reference yield: 95.0%

methylthiol (74-93-1) + 6-bromohexanoic acid (4224-70-8) → 6-(Methylthio)hexanoic acid (54293-06-0)

Guidance literature:

With sodium hydroxide; In methanol; water;

DOI:10.1021/jo961438d

Reference yield: 80.0%

6-bromohexanoic acid (4224-70-8) + sodium thiomethoxide (5188-07-8) → 6-(Methylthio)hexanoic acid (54293-06-0)

Guidance literature:

In methanol; for 6h; Heating;

DOI:10.1002/1521-4184(20009)333:9<293::AID-ARDP293>3.0.CO;2-2

upstream raw materials:

methylthiol

5-hexenoic acid

6-bromohexanoic acid

sodium thiomethoxide

Downstream raw materials:

7-thiaoctylamine

6-(methylthio)hexan-1-ol

6-Methylsulfanyl-hexanoic acid pentakis-(6-methylsulfanyl-hexanoyloxy)-phenyl ester

6-Methylsulfanyl-hexanoic acid 2,3,4,5,6-pentakis-(6-methylsulfanyl-hexanoyloxy)-cyclohexyl ester