4-Phenylhexan-3-one

Base Information

• Chemical Name: 4-Phenylhexan-3-one
• CAS No.: 6957-17-1
• Molecular Formula: C12H16 O
• Molecular Weight: 176.258
• NSC Number: 66178
• DSSTox Substance ID: DTXSID60290026
• Nikkaji Number: J1.577.583A
• Mol file: 6957-17-1.mol

Synonyms:4-phenylhexan-3-one;4-Phenyl-3-hexanone;NSC66178;SCHEMBL12513638;DTXSID60290026;NSC-66178;AKOS006346531

Chemical Property of 4-Phenylhexan-3-one

Chemical Property:

• Vapor Pressure: 0.0268mmHg at 25°C
• Boiling Point: 246.6°Cat760mmHg
• Flash Point: 92.9°C
• Density: 0.946g/cm³
• XLogP3: 2.9
• 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:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Phenylhexan-3-one

There total 27 articles about 4-Phenylhexan-3-one 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: 75.0%

propionic acid anhydride (123-62-6) + (1-Chloro-propyl)-benzene (934-11-2) → (+/-)-4-phenylhexan-3-one (6957-17-1)

Guidance literature:

With tetraethylammonium tosylate; In N,N-dimethyl-formamide; Ambient temperature; electroreduction: Pb-cathode, carbon-rod anode, 15mA/cm^-2;

DOI:10.1246/cl.1991.2005

Reference yield:

benzyl ethyl ketone (1007-32-5) + ethyl iodide (75-03-6) → (+/-)-4-phenylhexan-3-one (6957-17-1)

Guidance literature:

With sodium methylate;

DOI:10.1021/ja01626a056

Reference yield:

ethylmagnesium bromide (925-90-6) + 2-phenyl-butyric acid 4,6-dimethoxy-[1,3,5]triazin-2-yl ester → (+/-)-4-phenylhexan-3-one (6957-17-1)

Guidance literature:

With copper(l) iodide; In tetrahydrofuran; diethyl ether; at 0 ℃; for 3h;

DOI:10.1021/ol015840c

upstream raw materials:

2-ethyl-1,2-epoxy-1-phenyl-butane

2-Ethylbutyrophenon

2-phenylbutanenitrile

ethylmagnesium bromide

Downstream raw materials:

1-phenyl-propyl

R(+)-1-phenyl-1-propyl propionate

4-phenylhexan-3-ol