Ethyl 4-(2-oxopropyl)benzoate

Base Information

• Chemical Name: Ethyl 4-(2-oxopropyl)benzoate
• CAS No.: 73013-51-1
• Molecular Formula: C12H14 O3
• Molecular Weight: 206.241
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID10602812
• Nikkaji Number: J2.860.020H
• Wikidata: Q82499999
• Mol file: 73013-51-1.mol

Synonyms:Ethyl 4-(2-oxopropyl)benzoate;73013-51-1;4-(2-OXO-PROPYL)-BENZOIC ACID ETHYL ESTER;MFCD02261282;Ethyl4-(2-oxopropyl)benzoate;SCHEMBL2235354;DTXSID10602812;RJNSZJDYXNBUEF-UHFFFAOYSA-N;1-(4-Carboethoxyphenyl)propan-2-one;AKOS016023036;DS-7308;O11784

Chemical Property of Ethyl 4-(2-oxopropyl)benzoate

Chemical Property:

• Vapor Pressure: 0.000592mmHg at 25°C
• Refractive Index: 1.509
• Boiling Point: 310.6°C at 760 mmHg
• Flash Point: 134.8°C
• PSA: 43.37000
• Density: 1.083g/cm³
• LogP: 1.99480
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 206.094294304
• Heavy Atom Count: 15
• Complexity: 227

Purity/Quality:

97% ^*data from raw suppliers

Ethyl4-(2-oxopropyl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 4-(2-oxopropyl)benzoate

There total 7 articles about Ethyl 4-(2-oxopropyl)benzoate 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-iodobenzoic acid ethyl ester (51934-41-9) + acetylacetone (123-54-6,81235-32-7) → ethyl 4-(2-oxopropyl)benzoate (73013-51-1)

Guidance literature:

With copper(l) iodide; potassium phosphate tribasic trihydrate; In dimethyl sulfoxide; at 90 ℃; for 20h; Inert atmosphere;

DOI:10.1021/ja1033777

Reference yield: 77.0%

2-Methoxypropene (116-11-0) + 4-iodobenzoic acid ethyl ester (51934-41-9) → benzoic acid ethyl ester (93-89-0,99341-95-4) + ethyl 4-(2-oxopropyl)benzoate (73013-51-1)

Guidance literature:

With potassium carbonate; In acetonitrile; at -78 - 25 ℃; for 17h; Irradiation; Sealed tube; Inert atmosphere;

DOI:10.1021/acs.orglett.0c03935

Reference yield: 71.0%

Isopropenyl acetate (108-22-5) + p-aminoethylbenzoate (94-09-7) → ethyl 4-(2-oxopropyl)benzoate (73013-51-1)

Guidance literature:

p-aminoethylbenzoate; With methanesulfonic acid; 2,2-dimethylpropyl nitrite; In water; acetone; at 25 ℃; for 0.166667h; Green chemistry;

Isopropenyl acetate; In water; acetone; at 20 ℃; for 6h; Irradiation; Green chemistry;

DOI:10.1039/c8gc00012c

upstream raw materials:

hexane-2,4-dione

4-iodobenzoic acid ethyl ester

acetylacetone

4-(imidazole-1-sulfonyloxy)-benzoic acid ethyl ester

Downstream raw materials:

ethyl 4-(2-hydroxypropyl)benzoate

ethyl 4-(1,4-dioxo-1,2-diphenylpentan-3-yl)benzoate