3-Hexanone, 5-phenyl-

Base Information

• Chemical Name: 3-Hexanone, 5-phenyl-
• CAS No.: 80201-97-4
• Molecular Formula: C12H16O
• Molecular Weight: 176.258
• DSSTox Substance ID: DTXSID80463659
• Nikkaji Number: J70.253F
• Mol file: 80201-97-4.mol

Synonyms:5-phenylhexan-3-one;3-Hexanone, 5-phenyl-;80201-97-4;SCHEMBL6178878;DTXSID80463659

Chemical Property of 3-Hexanone, 5-phenyl-

Chemical Property:

• PSA: 17.07000
• LogP: 3.15930
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 176.120115130
• Heavy Atom Count: 13
• Complexity: 157

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Hexanone, 5-phenyl-

There total 17 articles about 3-Hexanone, 5-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: 91.0%

4-hexen-3-one (2497-21-4,50396-87-7,50396-96-8,130981-55-4,25659-22-7) + phenylboronic acid (98-80-6) → rac-5-phenyl-3-hexanone (80201-97-4)

Guidance literature:

With chloroform; caesium carbonate; triphenylphosphine; palladium diacetate; In toluene; at 80 ℃; for 24h;

DOI:10.1246/cl.2006.198

Reference yield: 91.0%

E-4-hexen-3-one (50396-96-8,130981-55-4,2497-21-4,50396-87-7) + phenylboronic acid (98-80-6) → rac-5-phenyl-3-hexanone (80201-97-4) + (Z)-5-Phenyl-hex-4-en-3-one

Guidance literature:

With chloroform; palladium diacetate; caesium carbonate; triphenylphosphine; In toluene; at 80 ℃; for 24h; Inert atmosphere;

DOI:10.1016/j.jorganchem.2008.12.032

Reference yield: 74.0%

E-4-hexen-3-one (50396-96-8,130981-55-4,2497-21-4,50396-87-7) + phenylboronic acid (98-80-6) → rac-5-phenyl-3-hexanone (80201-97-4)

Guidance literature:

With potassium hydroxide; [ruthenium(II)(η⁶-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]₂; In 1,4-dioxane; at 90 ℃; for 24h;

DOI:10.1246/cl.2008.724

upstream raw materials:

5-Phenyl-4-carbethoxy-hexanon-3

ethylmagnesium bromide

4,N-Dimethyl-N-(3-phenyl-butyryl)-benzenesulfonamide

1-phenyl-pent-1-en-3-one

Downstream raw materials:

2-(p-methoxycarbonylphenyl)hexan-4-one