3-Methyl-3-(phenylthio)butanal

Base Information

• Chemical Name: 3-Methyl-3-(phenylthio)butanal
• CAS No.: 111427-84-0
• Molecular Formula: C11H14OS
• Molecular Weight: 194.298
• DSSTox Substance ID: DTXSID60451695
• Nikkaji Number: J1.337.028A
• Wikidata: Q82271846
• Mol file: 111427-84-0.mol

Synonyms:3-methyl-3-(phenylthio)butanal;111427-84-0;3-methyl-3-phenylsulfanylbutanal;Butanal, 3-methyl-3-(phenylthio)-;3-(Phenylthio)-3-methylbutanal;DTXSID60451695;CS-B1617;CS-15249;3-METHYL-3-(PHENYLSULFANYL)BUTANAL;C13207

Chemical Property of 3-Methyl-3-(phenylthio)butanal

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 194.07653624
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

90% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(CC=O)SC1=CC=CC=C1

Technology Process of 3-Methyl-3-(phenylthio)butanal

There total 1 articles about 3-Methyl-3-(phenylthio)butanal 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: 81.0%

3,3-dimethyl acrylaldehyde (107-86-8) + thiophenol (108-98-5) → 3-methyl-3-(phenylthio)butanal (111427-84-0)

Guidance literature:

With triethylamine;

DOI:10.1021/ja027988c DOI:10.1021/jo052535m

Reference yield: 94.0%

vinyllithium (917-57-7) + 3-methyl-3-(phenylthio)butanal (111427-84-0) → 5-methyl-5-(phenylthio)hex-1-en-3-ol (477482-27-2)

Guidance literature:

In diethyl ether; at -78 - -20 ℃; for 2.5h;

DOI:10.1021/ja027988c

Reference yield: 94.0%

Vinyl bromide (593-60-2,25951-54-6) + 3-methyl-3-(phenylthio)butanal (111427-84-0) → 5-methyl-5-(phenylthio)hex-1-en-3-ol (477482-27-2)

Guidance literature:

Vinyl bromide; With tert.-butyl lithium; In diethyl ether; at -78 - 0 ℃;

3-methyl-3-(phenylthio)butanal; In tetrahydrofuran; at -78 - -20 ℃; for 2.5h;

DOI:10.1021/jo052535m

upstream raw materials:

3,3-dimethyl acrylaldehyde

thiophenol

Downstream raw materials:

4-methyl-4-(phenylthio)-1-pentene

(1S,3S)-7-Methoxy-1-(2-methyl-2-phenylsulfanyl-propyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid methyl ester

(1R,3S)-7-Methoxy-1-(2-methyl-2-phenylsulfanyl-propyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid methyl ester

(1S,3S)-1-(2-Methyl-2-phenylsulfanyl-propyl)-2,3,4,9-tetrahydro-1H-β-carboline-3-carboxylic acid methyl ester