Ethanone, 1-[4-(3-hydroxy-3-methyl-1-butynyl)phenyl]-

Base Information

• Chemical Name: Ethanone, 1-[4-(3-hydroxy-3-methyl-1-butynyl)phenyl]-
• CAS No.: 95785-28-7
• Molecular Formula: C13H14O2
• Molecular Weight: 202.253
• DSSTox Substance ID: DTXSID30461923
• Nikkaji Number: J1.364.724K
• Wikidata: Q82286381
• Mol file: 95785-28-7.mol

Synonyms:Ethanone, 1-[4-(3-hydroxy-3-methyl-1-butynyl)phenyl]-;95785-28-7;SCHEMBL737968;DTXSID30461923;AKOS004117906;F2167-6941

Chemical Property of Ethanone, 1-[4-(3-hydroxy-3-methyl-1-butynyl)phenyl]-

Chemical Property:

• PSA: 37.30000
• LogP: 2.01160
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 202.099379685
• Heavy Atom Count: 15
• Complexity: 295

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethanone, 1-[4-(3-hydroxy-3-methyl-1-butynyl)phenyl]-

There total 5 articles about Ethanone, 1-[4-(3-hydroxy-3-methyl-1-butynyl)phenyl]- 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%

4-Iodoacetophenone (13329-40-3) + 2-methyl-but-3-yn-2-ol (115-19-5) → 1-(4-acetylphenyl)-3-methyl-1-butyn-3-ol (95785-28-7)

Guidance literature:

With copper(l) iodide; 1-isobutyl-2,2,6,6-tetramethyl-phosphorinane*HBF₄; diisopropylamine; bis(benzonitrile)palladium(II) dichloride; In 1,4-dioxane; at 20 ℃; for 6h;

DOI:10.1021/ol052579h

Reference yield: 98.0%

para-bromoacetophenone (99-90-1) + 2-methyl-but-3-yn-2-ol (115-19-5) → 1-(4-acetylphenyl)-3-methyl-1-butyn-3-ol (95785-28-7)

Guidance literature:

With copper(l) iodide; dibutylamine; perfluoro-tagged Pd; In N,N-dimethyl-formamide; at 100 ℃; for 4h;

DOI:10.1002/1522-2675(200207)85:7<1877::AID-HLCA1877>3.0.CO;2-5

Reference yield: 96.0%

2-methyl-but-3-yn-2-ol (115-19-5) + 1,1,2,2,3,3,4,4,4-nonafluoro-butane-1-sulfonic acid 4-acetyl-phenyl ester (264135-62-8) → 1-(4-acetylphenyl)-3-methyl-1-butyn-3-ol (95785-28-7)

Guidance literature:

With polymethylhydrosiloxane; cesium fluoride; copper(l) chloride; bis-triphenylphosphine-palladium(II) chloride; In 1-methyl-pyrrolidin-2-one; at 20 ℃; for 4h;

DOI:10.1055/s-2003-37522

upstream raw materials:

para-bromoacetophenone

2-methyl-but-3-yn-2-ol

4-Iodoacetophenone

1,1,2,2,3,3,4,4,4-nonafluoro-butane-1-sulfonic acid 4-acetyl-phenyl ester

Downstream raw materials:

4-ethynylacetophenone

1-(4-((4-methoxyphenyl)ethynyl)phenyl)ethanone

1-(4-(3-(4-methoxyphenyl)-3-methylbut-1-ynyl)phenyl)ethanone

1-(4-(1,1-dimethyl-3-phenyl-1H-indeno[1,2-c]furan-8-yl)phenyl)ethanone