2,4-Hexadiynylene dibenzoate

Base Information

• Chemical Name: 2,4-Hexadiynylene dibenzoate
• CAS No.: 24996-65-4
• Molecular Formula: C20H14 O4
• Molecular Weight: 318.329
• NSC Number: 156588
• DSSTox Substance ID: DTXSID90947859
• Nikkaji Number: J480.521F
• Wikidata: Q82925672
• Mol file: 24996-65-4.mol

Synonyms:24996-65-4;2,4-Hexadiynylene dibenzoate;2,6-diol, dibenzoate;SCHEMBL8649254;bis(benzoyloxy-methyl)diacetylene;DTXSID90947859;NSC156588;hexa-2,4-diyne-1,6-diyl dibenzoate;NSC-156588

Chemical Property of 2,4-Hexadiynylene dibenzoate

Chemical Property:

• Vapor Pressure: 1.65E-10mmHg at 25°C
• Boiling Point: 509.8°Cat760mmHg
• Flash Point: 262.2°C
• Density: 1.23g/cm³
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 318.08920892
• Heavy Atom Count: 24
• Complexity: 501

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)OCC#CC#CCOC(=O)C2=CC=CC=C2

Technology Process of 2,4-Hexadiynylene dibenzoate

There total 6 articles about 2,4-Hexadiynylene dibenzoate 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: 92.0%

propargyl benzoate (6750-04-5) → 1,6-bis(benzoyloxy)hexadiyne-2,4 (24996-65-4)

Guidance literature:

With oxygen; palladium on activated charcoal; copper(l) iodide; In dimethyl sulfoxide; at 20 ℃; for 24h;

DOI:10.1055/s-2007-986663

Reference yield: 91.0%

propargyl benzoate (6750-04-5) + phenylacetylene (536-74-3) → 1,4-diphenyl-1,3-butadiyne (886-66-8) + 1,6-bis(benzoyloxy)hexadiyne-2,4 (24996-65-4) + 5-phenylpenta-2,4-diyn-1-yl benzoate

Guidance literature:

With N,N,N,N,-tetramethylethylenediamine; copper; In 1,4-dioxane; chloroform; at 50 ℃;

DOI:10.1021/jacs.6b07984

Reference yield: 85.0%

benzoyl chloride (98-88-4) + Hexa-2,4-diyne-1,6-diol (3031-68-3) → 1,6-bis(benzoyloxy)hexadiyne-2,4 (24996-65-4)

Guidance literature:

With pyridine; In dichloromethane; at 0 - 20 ℃;

DOI:10.1021/ja0603204

upstream raw materials:

benzoyl chloride

Hexa-2,4-diyne-1,6-diol

propargyl benzoate

benzyl azide

Downstream raw materials:

C₂₁H₁₆N₂O₄

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