3-Butyn-2-ol, 2-methyl-4-(4-methylphenyl)-

Base Information

• Chemical Name: 3-Butyn-2-ol, 2-methyl-4-(4-methylphenyl)-
• CAS No.: 79756-91-5
• Molecular Formula: C12H14O
• Molecular Weight: 174.243
• DSSTox Substance ID: DTXSID10464679
• Nikkaji Number: J1.516.035G
• Wikidata: Q82290107
• Mol file: 79756-91-5.mol

Synonyms:79756-91-5;2-methyl-4-(4-methylphenyl)but-3-yn-2-ol;3-Butyn-2-ol, 2-methyl-4-(4-methylphenyl)-;2-Methyl-4-p-tolyl-but-3-yn-2-ol;SCHEMBL14268091;DTXSID10464679;MFCD00168847;AKOS006273887;2-Methyl-4-(p-tolyl)but-3-yn-2-ol;2-methyl-4-(4-methyl-phenyl)but-3-yn-2-ol

Chemical Property of 3-Butyn-2-ol, 2-methyl-4-(4-methylphenyl)-

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 174.104465066
• Heavy Atom Count: 13
• Complexity: 220

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C#CC(C)(C)O

Technology Process of 3-Butyn-2-ol, 2-methyl-4-(4-methylphenyl)-

There total 13 articles about 3-Butyn-2-ol, 2-methyl-4-(4-methylphenyl)- 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: 99.0%

para-bromotoluene (106-38-7) + 2-methyl-but-3-yn-2-ol (115-19-5) → 2-methyl-4-(4-methylphenyl)-3-butyn-2-ol (79756-91-5)

Guidance literature:

With copper(l) iodide; diethylamine; triphenylphosphine; palladium diacetate; for 48h; Heating;

DOI:10.1021/ol7018086

Reference yield: 99.0%

4-tolyl iodide (624-31-7) + 2-methyl-but-3-yn-2-ol (115-19-5) → 2-methyl-4-(4-methylphenyl)-3-butyn-2-ol (79756-91-5)

Guidance literature:

With copper(l) iodide; tetra-(n-butyl)ammonium iodide; diethylamine; bis-triphenylphosphine-palladium(II) chloride; In N,N-dimethyl-formamide; at 70 ℃; for 2.5h;

DOI:10.1021/jo061092z

Reference yield: 88.0%

acetone (67-64-1) + 4-n-methylphenylacetylene (766-97-2) → 2-methyl-4-(4-methylphenyl)-3-butyn-2-ol (79756-91-5)

Guidance literature:

4-n-methylphenylacetylene; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 0.5h; Inert atmosphere;

acetone; In tetrahydrofuran; hexane; at -78 - 20 ℃; for 2h; Inert atmosphere;

DOI:10.1021/acs.orglett.1c02283

upstream raw materials:

acetone

4-n-methylphenylacetylene

para-bromotoluene

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

Downstream raw materials:

4-n-methylphenylacetylene

2-methyl-4-(p-tolyl)butan-2-ol

carbonic acid 1,1-dimethyl-3-p-tolyl-prop-2-ynyl ester methyl ester

5-methyl-2-(4-methylphenyl)benzofuran