Benzene, (1-ethenyl-3-butenyl)-

Base Information

• Chemical Name: Benzene, (1-ethenyl-3-butenyl)-
• CAS No.: 1076-66-0
• Molecular Formula: C12H14
• Molecular Weight: 158.243
• DSSTox Substance ID: DTXSID90451623
• Nikkaji Number: J677.337K
• Mol file: 1076-66-0.mol

Synonyms:Benzene, (1-ethenyl-3-butenyl)-;1076-66-0;3-phenyl-1,5-hexadiene;DTXSID90451623

Chemical Property of Benzene, (1-ethenyl-3-butenyl)-

Chemical Property:

• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 158.109550447
• Heavy Atom Count: 12
• Complexity: 140

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C=CCC(C=C)C1=CC=CC=C1

Technology Process of Benzene, (1-ethenyl-3-butenyl)-

There total 36 articles about Benzene, (1-ethenyl-3-butenyl)- 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: 77.0%

2-Allyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (72824-04-5) + cinnamyl tert-butyl carbonate (124517-47-1) → 3-phenyl-1,5-hexadiene (1076-66-0)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; o-phenylenebis(diphenylphosphine); In tetrahydrofuran; at 60 ℃; for 12h; regioselective reaction; Inert atmosphere;

DOI:10.1021/ja105161f

Reference yield:

1-methoxy-2,7-octadiene (35702-75-1) + η3-allylbis(cyclopentadienyl)titanium(III) → 1,5-Hexadien (592-42-7) + 3-phenyl-1,5-hexadiene (1076-66-0) + (1E,5E)-1,6-diphenyl-1,5-hexadiene (58463-02-8) + (E)-1-phenyl-1,5-hexadiene (56644-04-3) + (E)-1,4-diphenyl-1,5-hexadiene (74120-63-1)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In tetrahydrofuran; at 20 ℃; Product distribution;

Reference yield:

η3-allylbis(cyclopentadienyl)titanium(III) + Cinnamyl bromide (4392-24-9) → 1,5-Hexadien (592-42-7) + 3-phenyl-1,5-hexadiene (1076-66-0) + (1E,5E)-1,6-diphenyl-1,5-hexadiene (58463-02-8) + (E)-1-phenyl-1,5-hexadiene (56644-04-3) + (E)-1,4-diphenyl-1,5-hexadiene (74120-63-1)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 1h; Product distribution;

upstream raw materials:

allylbenzene

allyl bromide

Cinnamyl bromide

Cinnamyl acetate

Downstream raw materials:

1-Phenyl-3-methylcyclopentylbenzen

trans 1-methyl-2-phenylcyclopentane

Acetic acid 4-methylene-2-phenyl-cyclopentyl ester

Acetic acid 3-methyl-4-phenyl-cyclopent-3-enyl ester

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