1-Octyn-4-ol

Base Information

• Chemical Name: 1-Octyn-4-ol
• CAS No.: 52517-92-7
• Molecular Formula: C8H14O
• Molecular Weight: 126.199
• DSSTox Substance ID: DTXSID60966956
• Nikkaji Number: J123.980E
• Mol file: 52517-92-7.mol

Synonyms:1-Octyn-4-ol;oct-1-yn-4-ol;52517-92-7;4-hydroxy-1-octyne;4-hydroxy-1octyne;1-octyn-4(RS)-ol;SCHEMBL10486157;DTXSID60966956;AKOS010651529;ETHYL1-AMINO-1-CYCLOBUTANECARBOXYLATE&

Chemical Property of 1-Octyn-4-ol

Chemical Property:

• Vapor Pressure: 0.0631mmHg at 25°C
• Melting Point: -39°C (estimate)
• Refractive Index: 1.452
• Boiling Point: 204.5 °C at 760 mmHg
• PKA: 14.29±0.20(Predicted)
• Flash Point: 134 °C
• Density: 0.887 g/cm³
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 126.104465066
• Heavy Atom Count: 9
• Complexity: 98.4

Purity/Quality:

99% ^*data from raw suppliers

OCT-1-YN-4-OL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCC(CC#C)O

Technology Process of 1-Octyn-4-ol

There total 7 articles about 1-Octyn-4-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: 81.0%

1,2-Epoxyhexane (1436-34-6) + lithium acetylide (70277-75-7) → 1-octyn-4-ol (52517-92-7)

Guidance literature:

With ethylenediamine; In dimethyl sulfoxide; at 20 ℃; for 23h;

DOI:10.1021/jo000504f

Reference yield: 52.0%

pentanal (110-62-3) + propargyl bromide (106-96-7) → 1-octyn-4-ol (52517-92-7)

Guidance literature:

propargyl bromide; With tin; In water; at 20 ℃; for 0.5h; Green chemistry;

pentanal; In water; at 20 ℃; Green chemistry;

DOI:10.1139/cjc-2017-0745

Reference yield:

pentanal (110-62-3) + propargyl bromide (106-96-7) → 1-octyn-4-ol (52517-92-7) + octa-1,2-dien-4-ol (57649-52-2)

Guidance literature:

With tin; hydrogen bromide; In tetrahydrofuran; for 2h; Yield given. Yields of byproduct given; Ambient temperature;

upstream raw materials:

pentanal

propargyl bromide

propargyl magnesium bromide

allenylmagnesium bromide

Downstream raw materials:

(Z)-oct-3-en-1-yne

(E)-oct-3-en-1-yne

4-Triphenylmethoxy-1-Octyne

(+/-)-2,4-bis(benzyloxy)-6-(4-hydroxy-1-octynyl)-pyrimidine