5,5-Dimethyl-3-hexyn-1-ol

Base Information

• Chemical Name: 5,5-Dimethyl-3-hexyn-1-ol
• CAS No.: 105418-43-7
• Molecular Formula: C8H14O
• Molecular Weight: 126.199
• European Community (EC) Number: 870-328-4
• DSSTox Substance ID: DTXSID10438794
• Nikkaji Number: J2.032.215B
• Wikidata: Q82254621
• Mol file: 105418-43-7.mol

Synonyms:5,5-dimethylhex-3-yn-1-ol;5,5-dimethyl-3-hexyn-1-ol;105418-43-7;3-Hexyn-1-ol, 5,5-dimethyl-;SCHEMBL9768822;5,5-Dimethyl-3-hexyne-1-ol;DTXSID10438794;UBKDWFWJSKMFQA-UHFFFAOYSA-N;EN300-5178285

Chemical Property of 5,5-Dimethyl-3-hexyn-1-ol

Chemical Property:

• PSA: 20.23000
• LogP: 1.41830
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 126.104465066
• Heavy Atom Count: 9
• Complexity: 128

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C#CCCO

Technology Process of 5,5-Dimethyl-3-hexyn-1-ol

There total 3 articles about 5,5-Dimethyl-3-hexyn-1-ol 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:

ethyleneglycol sulfate (1072-53-3) + 3,3-Dimethylbut-1-yne (917-92-0) → 5,5-dimethyl-3-hexyn-1-ol (105418-43-7)

Guidance literature:

3,3-Dimethylbut-1-yne; With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 0.5h;

ethyleneglycol sulfate; In tetrahydrofuran; hexane; at -78 - 20 ℃;

With sulfuric acid; In tetrahydrofuran; hexane; water; at 20 ℃;

DOI:10.1002/anie.201808578

Reference yield:

oxirane (75-21-8,99932-75-9) + 3,3-Dimethylbut-1-yne (917-92-0) → 5,5-dimethyl-3-hexyn-1-ol (105418-43-7)

Guidance literature:

With N,N,N,N,N,N-hexamethylphosphoric triamide; lithium; In benzene;

Reference yield:

methyl magnesium iodide (917-64-6) + 5-methyl-5-tetrahydropyran-2-yloxy-hex-3-yn-1-ol (54795-17-4) → 5,5-dimethyl-3-hexyn-1-ol (105418-43-7)

Guidance literature:

Multistep reaction; (i) CuI, ether, (ii) /BRN= 1369626/;

DOI:10.1016/S0040-4039(00)72182-4

upstream raw materials:

oxirane

3,3-Dimethylbut-1-yne

methyl magnesium iodide

5-methyl-5-tetrahydropyran-2-yloxy-hex-3-yn-1-ol

Downstream raw materials:

N-(5,5-dimethyl-3-hexynyl)-N-methyl-1-naphthalenemethanamine

1-(5,5-Dimethyl-hex-3-ynyl)-5-phenylsulfanyl-pyrrolidin-2-one

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