Ethyl 4-oxo-4-phenylbutyrate

Base Information

• Chemical Name: Ethyl 4-oxo-4-phenylbutyrate
• CAS No.: 6270-17-3
• Molecular Formula: C12H14O3
• Molecular Weight: 206.241
• Hs Code.: 2918300090
• European Community (EC) Number: 228-448-4
• NSC Number: 33812,10083
• UNII: C9G6DRC3C2
• DSSTox Substance ID: DTXSID60211776
• Nikkaji Number: J129.439C
• Wikidata: Q83086755
• Mol file: 6270-17-3.mol

Synonyms:Ethyl 4-oxo-4-phenylbutyrate;Ethyl 4-oxo-4-phenylbutanoate;6270-17-3;C9G6DRC3C2;EINECS 228-448-4;MFCD00026921;NSC-10083;4-oxo-4-phenyl-butyric acid ethyl ester;AI3-07012;Benzenebutanoic acid, .gamma.-oxo-, ethyl ester;NSC10083;UNII-C9G6DRC3C2;Ethyl4-oxo-4-phenylbutyrate;Ethyl 4-phenyl-4-oxobutyrate;ethyl-4-oxo-4-phenylbutanoate;SCHEMBL2437915;DTXSID60211776;Ethyl 4-oxo-4-phenylbutanoate #;NSC33812;NSC 10083;NSC 33812;NSC-33812;AKOS008948868;AM10005;AS-0674;ETHYL .GAMMA.-OXOBENZENEBUTANOATE;Benzenebutanoic acid, g-oxo-, ethyl ester;CS-0240118;Benzenebutanoic acid, gamma-oxo-, ethyl ester;EN300-225201

Chemical Property of Ethyl 4-oxo-4-phenylbutyrate

Chemical Property:

• Vapor Pressure: 0.000277mmHg at 25°C
• Boiling Point: 322.5°C at 760 mmHg
• Flash Point: 141.1°C
• PSA: 43.37000
• Density: 1.082g/cm³
• LogP: 2.21260
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 206.094294304
• Heavy Atom Count: 15
• Complexity: 217

Purity/Quality:

99% ^*data from raw suppliers

Ethyl4-oxo-4-phenylbutyrate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 4-oxo-4-phenylbutyrate

There total 110 articles about Ethyl 4-oxo-4-phenylbutyrate 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: 99.0%

1-phenyl-1-(tributylstannyloxy)ethene (17851-98-8) + ethyl bromoacetate (105-36-2) → ethyl 3-benzoylpropanoate (6270-17-3)

Guidance literature:

With tetrabutylammomium bromide; benzaldehyde; In tetrahydrofuran; at 25 ℃; for 3h;

DOI:10.1021/ja972190s

Reference yield: 95.0%

ethanol (64-17-5) + succinylbenzene (2051-95-8) → ethyl 3-benzoylpropanoate (6270-17-3)

Guidance literature:

With sulfuric acid; for 12h; Heating;

DOI:10.1021/jo00075a037

Reference yield: 94.0%

(Z)-4-Phenyl-4-phenylsulfanyl-but-3-enoic acid ethyl ester (115205-41-9,115205-42-0) → ethyl 3-benzoylpropanoate (6270-17-3)

Guidance literature:

With water; trifluoroacetic acid; In dichloromethane; at 20 ℃; for 3h;

DOI:10.1021/ja00223a060

upstream raw materials:

ethyl 3-iodopropanoate

α-methoxystyrene

chloroacetic acid ethyl ester

ethanol

Downstream raw materials:

2,3-epoxy-3-phenyl-adipic acid diethyl ester

(5-oxo-2-phenyl-tetrahydro-[2]furyl)-acetic acid ethyl ester

6-phenyl-2-(3'-phenylpyridazin-6'-yl)-2,3,4,5-tetrahydropyridazin-3-one

4-phenyl-butan-1-ol

Refernces

• 1、 Abu-Hashem, Ameen Ali. "Synthesis and antimicrobial activity of new 1,2,4-triazole, 1,3,4-oxadiazole, 1,3,4-thiadiazole, thiopyrane, thiazolidinone, and azepine derivatives". . p. 74 - 92. Retrieved 2021.
• 2、 Dubrovina, Anastasiia,Gevorgyan, Vladimir,Kvasovs, Nikita,Zhang, Ziyan. "Visible Light Induced Br?nsted Acid Assisted Pd-Catalyzed Alkyl Heck Reaction of Diazo Compounds and N-Tosylhydrazones". supporting information. . Retrieved 2021/11/30.
• 3、 Treacy, Sean M.,Rovis, Tomislav. "Copper catalyzed C(sp3)-H bond alkylation via photoinduced ligand-to-metal charge transfer". supporting information. p. 2729 - 2735. Retrieved 2021/03/01.