1-Hexen-4-yne

Base Information

• Chemical Name: 1-Hexen-4-yne
• CAS No.: 5009-11-0
• Molecular Formula: C6H8
• Molecular Weight: 80.1295
• Hs Code.: 2901299090
• DSSTox Substance ID: DTXSID50449066
• Nikkaji Number: J1.378.475B
• Wikidata: Q82268383
• Mol file: 5009-11-0.mol

Synonyms:1-HEXEN-4-YNE;Hex-1-en-4-yne;5009-11-0;1-hexene-4-yne;Hex-5-en-2-in;DTXSID50449066;AKOS006271802;tert-butyl 3-(6-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate

Chemical Property of 1-Hexen-4-yne

Chemical Property:

• Refractive Index: 1.4460
• Boiling Point: 53.5 °C at 760 mmHg
• Flash Point: -29.046 °C
• PSA: 0.00000
• Density: 0.756 g/cm³
• LogP: 1.58580
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 80.062600255
• Heavy Atom Count: 6
• Complexity: 87.1

Purity/Quality:

99% ^*data from raw suppliers

1-HEXEN-4-YNE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC#CCC=C

Technology Process of 1-Hexen-4-yne

There total 7 articles about 1-Hexen-4-yne 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: 50.0%

1-propynylmagnesium bromide (16466-97-0,13254-27-8) + allyl bromide (106-95-6) → hexene-1-yne-4 (5009-11-0)

Guidance literature:

With copper(I) bromide dimethylsulfide complex; In tetrahydrofuran; for 1h; Heating;

DOI:10.1039/b301450a

Reference yield:

cyclopropylidene-11 methyl-12 ethano-9,10 dihydro-9,10 anthracene (81198-98-3) → hexene-1-yne-4 (5009-11-0) + anthracene (120-12-7) + ethylidenemethylenecyclopropane (343925-81-5) + methylene-2 methyl-10 dibenzo-5,6;8,9 tricyclo<5.2.1.01,4> decadiene-5,8 (81199-06-6,81244-82-8)

Guidance literature:

at 600 ℃; under 0.0001 Torr; Yield given. Yields of byproduct given;

Reference yield:

acetic acid hex-4-ynyl ester (101567-52-6) → hexene-1-yne-4 (5009-11-0)

Guidance literature:

With glass wool; at 480 ℃;

upstream raw materials:

acetic acid hex-4-ynyl ester

ethylmagnesium bromide

prop-1-yne

1-propynylmagnesium bromide

Downstream raw materials:

1,1-Diphenyl-2-methyl-2,3,5-hexatrien

1-allyl-2-methyl-3-phenylindene

1,1-Diphenyl-2-(2-butinyl)cyclopropan

cis-1,1-Diphenyl-3-hepten-5-in

Refernces

• 1、 Guirgis, Gamil A.,Zhu, Xiaodong,Heldrich, Frederick J.,Wright, Matthew J.,Durig, James R.. "Infrared and Raman spectra, conformational stability, ab initio calculations and vibrational assignment of 1-hexen-4-yne". . p. 2541 - 2551. Retrieved 2003.
• 2、 Davini, Enrico,Giongo, Matteo,Riocci, Mario. "A Large Scale Preparation of 1-Ethynylcyclopentene and 1-Hexen-4-yne". . p. 586 - 590. Retrieved 2007/10/03.