Ethyl 6-oxo-6-phenylhexanoate

Base Information

• Chemical Name: Ethyl 6-oxo-6-phenylhexanoate
• CAS No.: 4248-25-3
• Molecular Formula: C14H18O3
• Molecular Weight: 234.295
• Hs Code.: 2918300090
• European Community (EC) Number: 668-003-5
• DSSTox Substance ID: DTXSID30394969
• Nikkaji Number: J1.105.001H
• Wikidata: Q82194697
• Mol file: 4248-25-3.mol

Synonyms:ethyl 6-oxo-6-phenylhexanoate;4248-25-3;MFCD00032372;ethyl6-oxo-6-phenylhexanoate;SCHEMBL5147538;ethyl epsilon-oxobenzenehexanoate;DTXSID30394969;ODRIXXZKVYCRTE-UHFFFAOYSA-N;AKOS016023161;6-Oxo-6-phenylhexanoic acid ethyl ester;6-oxo-6-phenyl-hexanoic acid ethyl ester

Chemical Property of Ethyl 6-oxo-6-phenylhexanoate

Chemical Property:

• Vapor Pressure: 9.66E-05mmHg at 25°C
• Boiling Point: 338.7°C at 760 mmHg
• Flash Point: 147°C
• PSA: 43.37000
• Density: 1.048g/cm³
• LogP: 2.99280
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 234.125594432
• Heavy Atom Count: 17
• Complexity: 242

Purity/Quality:

98%min ^*data from raw suppliers

Ethyl6-oxo-6-phenylhexanoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 6-oxo-6-phenylhexanoate

There total 21 articles about Ethyl 6-oxo-6-phenylhexanoate 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%

ethanol (64-17-5) + 5-benzoylvaleric acid (4144-62-1) → ethyl 6-oxo-6-phenylhexanoate (4248-25-3)

Guidance literature:

With sulfuric acid; at 20 ℃;

DOI:10.1021/jo400164y

Reference yield: 90.0%

(RS)-2-phenylcyclohexanone (1444-65-1) + ethanol (64-17-5) → ethyl 6-oxo-6-phenylhexanoate (4248-25-3)

Guidance literature:

With cerium(IV) sulphate; iodine; at 65 ℃; for 18h;

DOI:10.1039/a806288i

Reference yield: 88.0%

adipinic acid monoethyl ester (626-86-8) + phenylboronic acid (98-80-6) → ethyl 6-oxo-6-phenylhexanoate (4248-25-3)

Guidance literature:

With P(p-CH₃OC₆H₄)3; water; dimethyl dicarbonate; palladium diacetate; In tetrahydrofuran; at 20 ℃;

DOI:10.1055/s-2002-32961

upstream raw materials:

ethyl 6-chloro-6-oxohexanoate

ethanol

5-benzoylvaleric acid

(RS)-2-phenylcyclohexanone

Downstream raw materials:

6-phenylhexanic acid

ethyl (E)-6-{3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]benzyloxyimino}-6-phenylhexanoate

ethyl (E)-6-(4-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyloxyimino)-6-phenylhexanoate

(S)-7-phenylazepan-2-one

Refernces

• 1、 Xin, Hong,Duan, Xin-Hua,Liu, Le,Guo, Li-Na. "Metal-Free, Visible-Light-Induced Selective C?C Bond Cleavage of Cycloalkanones with Molecular Oxygen". supporting information. p. 11690 - 11694. Retrieved 2020/08/21.
• 2、 Gehrtz, Paul H.,Kathe, Prasad,Fleischer, Ivana. "Nickel-Catalyzed Coupling of Arylzinc Halides with Thioesters". supporting information. p. 8774 - 8778. Retrieved 2018/06/26.