1-Phenyl-3-octanone

Base Information

• Chemical Name: 1-Phenyl-3-octanone
• CAS No.: 6047-99-0
• Molecular Formula: C14H20O
• Molecular Weight: 204.312
• DSSTox Substance ID: DTXSID50465069
• Nikkaji Number: J46.898C
• Wikidata: Q63398660
• Mol file: 6047-99-0.mol

Synonyms:1-phenyl-3-octanone;3-Octanone, 1-phenyl-;6047-99-0;1-phenyl-octan-3-one;SCHEMBL12040749;DTXSID50465069;AKOS011914542;Q63398660

Chemical Property of 1-Phenyl-3-octanone

Chemical Property:

• PSA: 17.07000
• LogP: 3.76860
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 204.151415257
• Heavy Atom Count: 15
• Complexity: 168

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=O)CCC1=CC=CC=C1

Technology Process of 1-Phenyl-3-octanone

There total 45 articles about 1-Phenyl-3-octanone 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: 98.0%

1-octen-3-ol (3391-86-4) + phenylboronic acid (98-80-6) → 1-phenyloctan-3-one (6047-99-0)

Guidance literature:

With 2.9-dimethyl-1,10-phenanthroline; palladium diacetate; silver carbonate; In acetonitrile; at 60 ℃; for 24h; regioselective reaction;

DOI:10.1002/ejoc.201200770

Reference yield: 97.0%

n-pentyl methyl ketone (110-43-0) + benzyl alcohol (100-51-6,185532-71-2) → 1-phenyloctan-3-one (6047-99-0)

Guidance literature:

With lithium hydroxide; at 140 ℃; for 48h; Inert atmosphere;

DOI:10.1039/c5ra07225e

Reference yield: 96.0%

(3RS)-1-phenyl-7-octen-3-ol (849996-35-6) → 1-phenyloctan-3-one (6047-99-0)

Guidance literature:

tris(triphenylphosphine)ruthenium(II) chloride; In water; at 185 ℃; under 7600 Torr; microwave irradiation;

DOI:10.1246/cl.2005.664

upstream raw materials:

(E)-1-phenyloct-1-en-3-one

styrene

1-penten

phenethylmagnesium bromide

Downstream raw materials:

3-Isothiocyanato-1-phenyl-octan

3-Amino-1-phenyl-octan

2-(phenethyl)hept-1-ene

3-Methylamino-1-phenyl-octan

Refernces

• 1、 Liu, Haiwang,Xue, Fei,Wang, Mu,Tang, Xinxin,Wu, Jie. "Neutral-eosin Y-catalyzed regioselective hydroacylation of aryl alkenes under visible-light irradiation". supporting information. p. 406 - 410. Retrieved 2020/12/30.
• 2、 Cao, Xiao-Niu,Wan, Xiao-Min,Yang, Fa-Liu,Li, Ke,Hao, Xin-Qi,Shao, Tian,Zhu, Xinju,Song, Mao-Ping. "NNN pincer Ru(II)-complex-catalyzed α-alkylation of ketones with alcohols". . p. 3657 - 3668. Retrieved 2018/04/14.