Hepta-2,5-diyne

Base Information

• Chemical Name: Hepta-2,5-diyne
• CAS No.: 50428-63-2
• Molecular Formula: C7H8
• Molecular Weight: 92.14
• Hs Code.: 2901299090
• DSSTox Substance ID: DTXSID60515660
• Wikidata: Q82376648
• Mol file: 50428-63-2.mol

Synonyms:hepta-2,5-diyne;2,5-HEPTADIYNE;50428-63-2;2,5-Heptadiin;DTXSID60515660;[2-(Methylthio)phenoxy]aceticAcid;AKOS006274824

Chemical Property of Hepta-2,5-diyne

Chemical Property:

• PSA: 0.00000
• LogP: 1.42310
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 92.062600255
• Heavy Atom Count: 7
• Complexity: 130

Purity/Quality:

97% ^*data from raw suppliers

2,5-HEPTADIYNE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC#CCC#CC

Technology Process of Hepta-2,5-diyne

There total 5 articles about Hepta-2,5-diyne 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: 54.0%

1-propynylmagnesium bromide (16466-97-0,13254-27-8) + 1-Bromo-2-butyne (3355-28-0) → hepta-2,5-diyne (50428-63-2)

Guidance literature:

With copper(l) chloride;

Reference yield:

4-bromo-hepta-2,5-diyne (50428-60-9) → hepta-2,5-diyne (50428-63-2)

Guidance literature:

With chromium sulfate; In tetrahydrofuran;

DOI:10.1021/jo00920a001

Reference yield:

hepta-2,5-diyn-4-ol (50428-54-1) → hepta-2,5-diyne (50428-63-2)

Guidance literature:

Multi-step reaction with 2 steps

1: PBr₃ / diethyl ether / 2 h / 0 °C

2: aq. CrSO₄ / tetrahydrofuran

With chromium sulfate; phosphorus tribromide; In tetrahydrofuran; diethyl ether;

DOI:10.1021/jo00920a001

upstream raw materials:

4-bromo-hepta-2,5-diyne

ethyl bromide

1-Bromo-2-butyne

prop-1-yne

Downstream raw materials:

cis,cis-hepta-2,5-diene

trans,cis-hepta-2,5-diene

trans,trans-2,5-Heptadien