7-Octene-1,3-dione, 1-phenyl-

Base Information

• Chemical Name: 7-Octene-1,3-dione, 1-phenyl-
• CAS No.: 131223-44-4
• Molecular Formula: C14H16O2
• Molecular Weight: 216.28
• DSSTox Substance ID: DTXSID40456926
• Nikkaji Number: J338.351B
• Mol file: 131223-44-4.mol

Synonyms:7-Octene-1,3-dione, 1-phenyl-;131223-44-4;SCHEMBL9617241;1-Phenyl 7-octene-1,3-dione;DTXSID40456926

Chemical Property of 7-Octene-1,3-dione, 1-phenyl-

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 216.115029749
• Heavy Atom Count: 16
• Complexity: 250

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C=CCCCC(=O)CC(=O)C1=CC=CC=C1

Technology Process of 7-Octene-1,3-dione, 1-phenyl-

There total 3 articles about 7-Octene-1,3-dione, 1-phenyl- 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: 96.0%

5-hexenoic acid p-nitrobenzenethiol ester + benzoyl cyanide (613-90-1) + bis(iodozinc)methane (31729-70-1) → 1-phenyloct-7-ene-1,3-dione (131223-44-4)

Guidance literature:

5-hexenoic acid p-nitrobenzenethiol ester; bis(iodozinc)methane; With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; triphenylphosphine; In tetrahydrofuran; at 0 ℃; for 0.0833333h;

benzoyl cyanide; In tetrahydrofuran; at 0 ℃; for 0.0833333h; regioselective reaction;

DOI:10.1016/j.tet.2015.08.060

Reference yield: 41.0%

2-benzoyloxycycloheptanone (59847-20-0) → 1-phenyloct-7-ene-1,3-dione (131223-44-4) + 7-hydroxy-7-phenylbicyclo<4.1.1>octan-2-one (131223-45-5)

Guidance literature:

In benzene; for 58h; Mechanism; Irradiation; other 2-benzoyl-cycloalkanones;

DOI:10.1246/bcsj.63.2428

Reference yield:

1-bromo-4-butene (5162-44-7) + 1-phenylbutan-1,3-dione (93-91-4) → 1-phenyloct-7-ene-1,3-dione (131223-44-4)

Guidance literature:

1-bromo-4-butene; 1-phenylbutan-1,3-dione; With sodium hydride; In tetrahydrofuran;

With n-butyllithium; In tetrahydrofuran;

upstream raw materials:

2-benzoyloxycycloheptanone

benzoyl cyanide

bis(iodozinc)methane

1-bromo-4-butene

Downstream raw materials:

2-benzoyl-3-methyl-2-cyclohexenone