Hex-3-yne-1,6-diol

Base Information

• Chemical Name: Hex-3-yne-1,6-diol
• CAS No.: 85655-98-7
• Molecular Formula: C6H10O2
• Molecular Weight: 114.144
• Hs Code.: 2905399090
• NSC Number: 120452
• DSSTox Substance ID: DTXSID90298070
• Nikkaji Number: J1.455.188C
• Wikidata: Q82039662
• Mol file: 85655-98-7.mol

Synonyms:hex-3-yne-1,6-diol;85655-98-7;3-HEXYN-1,6-DIOL;3-Hexyne-1,6-diol;NSC120452;SCHEMBL981922;DTXSID90298070;AKOS006272759;NSC-120452;FT-0728644

Chemical Property of Hex-3-yne-1,6-diol

Chemical Property:

• Vapor Pressure: 0.00131mmHg at 25°C
• Melting Point: 80-80.5 °C(Solv: benzene (71-43-2))
• Refractive Index: 1.495
• Boiling Point: 264.9 °C at 760 mmHg
• PKA: 14.02±0.10(Predicted)
• Flash Point: 131.8 °C
• PSA: 40.46000
• Density: 1.077 g/cm³
• LogP: -0.24540
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 114.068079557
• Heavy Atom Count: 8
• Complexity: 85.6

Purity/Quality:

99% ^*data from raw suppliers

3-HEXYN-1,6-DIOL,97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CO)C#CCCO

Technology Process of Hex-3-yne-1,6-diol

There total 5 articles about Hex-3-yne-1,6-diol 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: 74.0%

oxirane (75-21-8,99932-75-9) + 3-Butyn-1-ol (927-74-2) → hex-3-yne-1,6-diol (85655-98-7)

Guidance literature:

3-Butyn-1-ol; With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 1h;

oxirane; In tetrahydrofuran; at -78 - 20 ℃; for 0.5h;

Reference yield: 70.0%

6-<(tetrahydro-2H-pyran-2-yl)oxy>-3-hexyn-1-ol (104178-62-3) → hex-3-yne-1,6-diol (85655-98-7)

Guidance literature:

With sulfuric acid; In methanol;

Reference yield:

4-phenyl-but-3-yn-1-ol (10229-11-5) → hex-3-yne-1,6-diol (85655-98-7) + diphenyl acetylene (501-65-5)

Guidance literature:

With 4-chloro-phenol; molybdenum carbonyl; In octane; for 16h; Yield given; Heating;

DOI:10.1016/S0040-4039(00)85779-2

upstream raw materials:

6-<(tetrahydro-2H-pyran-2-yl)oxy>-3-hexyn-1-ol

oxirane

2-(but-3-yn-1-yloxy)tetrahydropyran

4-phenyl-but-3-yn-1-ol

Downstream raw materials:

3,4-pentadiene-1-ol

buta-1,3-diene

C₂₄H₂₈ClN₃O₄

C₄₂H₃₈P₂