1,3,6-Cyclooctatriene

Base Information

• Chemical Name: 1,3,6-Cyclooctatriene
• CAS No.: 114811-56-2
• Molecular Formula: C₈H₁₀
• Molecular Weight: 106.167
• UNII: A4MP3YY9QN
• DSSTox Substance ID: DTXSID301029848
• Nikkaji Number: J79.848G
• Wikipedia: Cycloocta-1,3,6-triene
• Metabolomics Workbench ID: 55719
• Mol file: 114811-56-2.mol

Synonyms:1,3,6-Cyclooctatriene;cycloocta-1,3,6-triene;3725-30-2;1,4,6-Cyclooctatriene;A4MP3YY9QN;(1Z,3Z,6Z)-cycloocta-1,3,6-triene;114811-56-2;(1Z,3Z,6Z)-1,3,6-Cyclooctatriene;1,3,6-Cyclooctatriene, (1Z,3Z,6Z)-;UNII-A4MP3YY9QN;CHEBI:37892;LHNSMWDERKGLJK-DKPWQKSPSA-N;DTXSID301029848

Chemical Property of 1,3,6-Cyclooctatriene

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 106.078250319
• Heavy Atom Count: 8
• Complexity: 111

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C=CCC=CC=C1
• Isomeric SMILES: C/1/C=C\C=C/C/C=C1

Technology Process of 1,3,6-Cyclooctatriene

There total 3 articles about 1,3,6-Cyclooctatriene 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%

semibullvalene (6909-37-1) → cyclo-octa-1,3,6-triene (114811-56-2) + (1Z,3Z,5Z)-Cycloocta-1,3,5-triene (1871-52-9)

Guidance literature:

With hydrogenchloride; potassium Sodium;

DOI:10.1039/c39840001654

Reference yield: 18.0%

semibullvalene (6909-37-1) → cyclo-octa-1,3,6-triene (114811-56-2) + (1Z,3Z,5Z)-Cycloocta-1,3,5-triene (1871-52-9) + bicyclo<3.3.0>-2,7-octadiene (41164-14-1) + bicyclo<3.3.0>-2,6-octadiene (110269-92-6,17618-97-2)

Guidance literature:

With hydrogenchloride; potassium Sodium; lithium bromide; Yield given;

DOI:10.1039/c39840001654

Reference yield:

1,3,5,7-cyclooctatetraene (629-20-9) → cyclo-octa-1,3,6-triene (114811-56-2) + (1Z,3Z,5Z)-Cycloocta-1,3,5-triene (1871-52-9)

Guidance literature:

With sodium hydroxide; palladium dichloride; zinc; copper; In ethanol; water; at 75 ℃; for 5h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

upstream raw materials:

1,3,5,7-cyclooctatetraene

semibullvalene

Downstream raw materials:

8-(4-nitro-phenyl)-7-oxa-8-aza-bicyclo[4.2.2]deca-3,9-diene

8-(2,4-dinitro-phenyl)-7-oxa-8-aza-bicyclo[4.2.2]deca-3,9-diene

7-bromo-1,3,5-cyclooctatriene

5-Brom-cyclooctadien-(1,3)

Refernces

• 1、 Echter, Toni,Meier, Herbert. "The Symmetrical Cyclooctadienynes: 1,5-Cyclooctadien-3-yne and 1,3-Cyclooctadien-6-yne". . p. 182 - 197. Retrieved 2007/10/02.