Hexa-4,5-dien-2-YN-1-OL

Base Information

• Chemical Name: Hexa-4,5-dien-2-YN-1-OL
• CAS No.: 2749-79-3
• Molecular Formula: C₆H₆O
• Molecular Weight: 94.113
• DSSTox Substance ID: DTXSID70506367
• Nikkaji Number: J1.451.515A
• Mol file: 2749-79-3.mol

Synonyms:allenylethynylcarbinol;HEXA-4,5-DIEN-2-YN-1-OL;2749-79-3;DTXSID70506367

Chemical Property of Hexa-4,5-dien-2-YN-1-OL

Chemical Property:

• Refractive Index: 1.4539 (estimate)
• Boiling Point: 125.59°C (rough estimate)
• PSA: 20.23000
• Density: 0.9710 (estimate)
• LogP: 0.32320
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 94.041864811
• Heavy Atom Count: 7
• Complexity: 138

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): 3
• Hazard Codes: 3:
• Safety Statements: The concentrated residue from distillation may explode. When heated to decompo"> ACETYLENE COMPOUNDS and ALKYNES." target="_blank">The concentrated residue from distillation may explode. When heated to decompo

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=C=CC#CCO

Technology Process of Hexa-4,5-dien-2-YN-1-OL

There total 3 articles about Hexa-4,5-dien-2-YN-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:

propargyl alcohol (107-19-7) + 2-propynyl chloride (624-65-7) → hexa-2,5-diyn-1-ol (28255-99-4) + 4,5-hexadien-2-yn-1-hexanol (2749-79-3)

Guidance literature:

With ammonium hydroxide; copper(l) chloride;

Reference yield:

allenyl iodide (2936-44-9) + propargyl alcohol (107-19-7) → 4,5-hexadien-2-yn-1-hexanol (2749-79-3)

Guidance literature:

Multistep reaction; (i) tBuNH₂, CuCl, NH₂OH*HCl, DMF, (ii) /BRN= 1732510/;

DOI:10.1039/jr9650004659

Reference yield:

→ 4,5-hexadien-2-yn-1-hexanol (2749-79-3)

Guidance literature:

HO-CH2-C-=CH (I, R=CH2OH), H2CCl-C-=C-H (II, R'=R''=R'''=H, X=Cl);

upstream raw materials:

allenyl iodide

propargyl alcohol

2-propynyl chloride

Downstream raw materials:

2-(5-methyl-1-phenyl-1H-pyrazol-3-yl)ethanol

2-(5-Methyl-2-phenyl-2H-pyrazol-3-yl)-ethanol

6-ethoxy-3-hexen-4-ol-2-one

2-methyl-5,6-dihydro-4-pyrone