1,3,5-Hexatriyne

Base Information

• Chemical Name: 1,3,5-Hexatriyne
• CAS No.: 3161-99-7
• Molecular Formula: C6H2
• Molecular Weight: 74.0819
• DSSTox Substance ID: DTXSID90953576
• Nikkaji Number: J492.757E
• Wikipedia: Hexatriynyl_radical
• Wikidata: Q27108461,Q5748946
• Metabolomics Workbench ID: 53490
• Mol file: 3161-99-7.mol

Synonyms:Triacetylene;1,3,5-Hexatriyne;hexa-1,3,5-triyne;3161-99-7;HC#C-C#C-C#CH;HC#CC#CC#CH;hexatriyne;HEXATRIYNYL RADICAL;C08463;CHEBI:9662;HC.equiv.CC.equiv.CC.equiv.CH;DTXSID90953576;Q5748946;Q27108461

Chemical Property of 1,3,5-Hexatriyne

Chemical Property:

• Vapor Pressure: 57.2mmHg at 25°C
• Refractive Index: 1.4770 (estimate)
• Boiling Point: 93°Cat760mmHg
• Flash Point: °C
• PSA: 0.00000
• Density: 0.944g/cm³
• LogP: 0.25620
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 74.0156500638
• Heavy Atom Count: 6
• Complexity: 157

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CC#CC#C

Technology Process of 1,3,5-Hexatriyne

There total 16 articles about 1,3,5-Hexatriyne 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:

Butadiyne (460-12-8,27987-87-7) → naphthalene (91-20-3,71998-51-1,72931-45-4) + hexa-1,3,5-triyne (3161-99-7) + octa-1,3,5,7-tetrayne (6165-96-4) + phenylacetylene (536-74-3) + acetylene (74-86-2,25067-58-7) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1)

Guidance literature:

With hydrogen; at 700 - 1000 ℃; for 1.25E-05h; under 2.3 - 10 Torr; Product distribution; Mechanism; Thermodynamic data; apparent activation parameters, other reaction times, also without reagent, in the presence of deuterated reagent and other reagents;

DOI:10.1002/bbpc.19860901005

Reference yield:

acetylene (74-86-2,25067-58-7) → 3-buten-1-yne (689-97-4) + formaldehyd (50-00-0,30525-89-4,61233-19-0) + Butadiyne (460-12-8,27987-87-7) + 1,2-propanediene (463-49-0) + hexa-1,3,5-triyne (3161-99-7) + prop-1-yne (74-99-7)

Guidance literature:

With O; at 24.9 ℃; under 1.05 - 6.0005 Torr; Product distribution; Kinetics; Mechanism; variat. of the O conc. with and without added H atoms;

Reference yield:

acetylene (74-86-2,25067-58-7) → 3-buten-1-yne (689-97-4) + formaldehyd (50-00-0,30525-89-4,61233-19-0) + Butadiyne (460-12-8,27987-87-7) + 1,2-propanediene (463-49-0) + hexa-1,3,5-triyne (3161-99-7) + prop-1-yne (74-99-7)

Guidance literature:

With O; at 21.9 ℃; for 2.77778E-06h; under 2 Torr; Product distribution; Mechanism; Kinetics; var. temp.;

DOI:10.1002/bbpc.19830870716

upstream raw materials:

Butadiyne

ethene

bromoethyne

Dimethyldisulphide

Downstream raw materials:

acetylene

Refernces

• 1、 Cataldo, Franco. "Submerged electric arc between graphite electrodes: A one-pot tool for the synthesis of long-chain polyynes in solution". . p. 141 - 144. Retrieved 2007/10/03.
• 2、 Sorkhabi,Qi,Rizvi,Suits. "The ultraviolet photochemistry of phenylacetylene and the enthalpy of formation of 1,3,5-hexatriyne". . p. 671 - 676. Retrieved 2007/10/03.