1,4-Cycloheptadiene

Base Information

• Chemical Name: 1,4-Cycloheptadiene
• CAS No.: 7161-35-5
• Molecular Formula: C₇H₁₀
• Molecular Weight: 94.1564
• UNII: EFF73R8YGV
• DSSTox Substance ID: DTXSID00221859
• Nikkaji Number: J81.344C
• Wikipedia: 1,4-Cycloheptadiene
• Wikidata: Q1800352
• Mol file: 7161-35-5.mol

Synonyms:1,4-Cycloheptadiene;7161-35-5;EFF73R8YGV;Cyclohepta-1,4-diene;UNII-EFF73R8YGV;DTXSID00221859;AKOS024436715;Q1800352

Chemical Property of 1,4-Cycloheptadiene

Chemical Property:

• Vapor Pressure: 16.6mmHg at 25°C
• Boiling Point: 122.7°C at 760 mmHg
• Flash Point: 6.3°C
• PSA: 0.00000
• Density: 0.849g/cm³
• LogP: 2.28270
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 94.078250319
• Heavy Atom Count: 7
• Complexity: 76.2

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC=CCC=C1

Technology Process of 1,4-Cycloheptadiene

There total 6 articles about 1,4-Cycloheptadiene 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: 25.0%

Cyclohepta-1,3,5-triene (544-25-2) → Cyclohepta-1,3-diene (876938-53-3) + 1,3-cycloheptadiene (7161-35-5,88728-00-1,88728-01-2,88728-02-3) + Cycloheptene (628-92-2,45509-99-7) + toluene (108-88-3,15644-74-3,16713-13-6)

Guidance literature:

With 9,10-dihydroanthracene; In diphenylether; at 279 ℃; Rate constant; Thermodynamic data; various temp., solvents; ΔG(excit.), ΔH(excit.), ΔS(excit.), ΔH_R, deuterium isotope effects;

DOI:10.1002/jlac.199619961006

Reference yield:

Cyclohepta-1,3,5-triene (544-25-2) → Cyclohepta-1,3-diene (876938-53-3) + 1,3-cycloheptadiene (7161-35-5,88728-00-1,88728-01-2,88728-02-3) + Cycloheptene (628-92-2,45509-99-7)

Guidance literature:

With hydrogen; potassium cyanide; potassium hydroxide; potassium chloride; β‐cyclodextrin; cobalt(II) chloride; In benzene; for 36h; under 760 Torr; Yield given. Yields of byproduct given; Ambient temperature;

DOI:10.1021/jo00293a034

Reference yield:

Cyclohepta-1,3,5-triene (544-25-2) → 1,3-cycloheptadiene (7161-35-5,88728-00-1,88728-01-2,88728-02-3) + Cycloheptene (628-92-2,45509-99-7)

Guidance literature:

With Amberlite IRA-400; borohydride form; copper(II) sulfate; In methanol; at 20 ℃; for 6h;

DOI:10.1246/bcsj.70.1101

upstream raw materials:

furan

(1S,2S,4R,5R)-6,7-Diaza-tricyclo[3.2.2.0^2,4]non-6-ene

3-norcarene

Cyclohepta-1,3,5-triene

Downstream raw materials:

Bicyclo<5.1.0>octen-(3)

Refernces

• 1、 Morgenthaler, Jens,Ruechardt, Christoph. "Bimolecular formation of radicals by hydrogen transfer, 11: Transfer hydrogenation of conjugated cyclic dienes and trienes". . p. 1529 - 1532. Retrieved 2007/10/03.
• 2、 Roth, Wolfgang R.,Klaerner, Frank-Gerit,Grimme, Wolfram,Koeser, Hans G.,Busch, Ralf,et al.. "Stereochemistry of the Bicyclopentane Ringopening; Thermolysis of Tricyclo2,4>heptane Derivatives". . p. 2717 - 2737. Retrieved 2007/10/02.