Ethyl 4-(3-oxopropyl)benzoate

Base Information

• Chemical Name: Ethyl 4-(3-oxopropyl)benzoate
• CAS No.: 151864-81-2
• Molecular Formula: C12H14O3
• Molecular Weight: 206.241
• Hs Code.: 2918300090
• European Community (EC) Number: 672-428-1
• DSSTox Substance ID: DTXSID20373864
• Nikkaji Number: J1.107.345J
• Wikidata: Q72515309
• Mol file: 151864-81-2.mol

Synonyms:ethyl 4-(3-oxopropyl)benzoate;151864-81-2;3-(4-Carboethoxy)phenyl propanal;benzoic acid, 4-(3-oxopropyl)-, ethyl ester;3-(4'-Carboxyphenyl)-propionaldehyde ethyl ester;3-(4-carboxyphenyl)-propionaldehyde ethyl ester;4-(3-oxopropyl)benzoic acid ethyl ester;4-(3-oxo-propyl)-benzoic acid ethyl ester;4-carboethoxyphenyl propanal;4-ethoxycarbonylhydrocinnamal;3-(4-carbethoxyphenyl)propanal;SCHEMBL1714040;DTXSID20373864;XDGGHWSPLSWRIX-UHFFFAOYSA-N;MFCD01631196;AKOS015889746;3-(4-ethoxycarbonylphenyl)-1-propanal;AC-6538;DS-12289;A3341;FT-0643477;3-(4-Carboxyphenyl)-propionaldehydeethylester;3-(4'-Carboxyphenyl)-propionaldehydeEthyl ester;J-520921

Chemical Property of Ethyl 4-(3-oxopropyl)benzoate

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Refractive Index: 1.511
• Boiling Point: 312.448 °C at 760 mmHg
• Flash Point: 135.742 °C
• PSA: 43.37000
• Density: 1.083 g/cm³
• LogP: 1.99480
• Storage Temp.: Inert atmosphere,Store in freezer, under -20°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 206.094294304
• Heavy Atom Count: 15
• Complexity: 205

Purity/Quality:

99% ^*data from raw suppliers

3-(4-Carboethoxy)phenylPropanal ^*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)CCC=O

Technology Process of Ethyl 4-(3-oxopropyl)benzoate

There total 5 articles about Ethyl 4-(3-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: 98.8%

4-iodobenzoic acid ethyl ester (51934-41-9) + allyl alcohol (107-18-6) → ethyl 4-(3-oxopropyl)benzoate (151864-81-2)

Guidance literature:

With palladium diacetate;

DOI:10.1016/S0040-4039(99)00676-0

Reference yield: 89.0%

Ethyl 4-bromobenzoate (5798-75-4) + allyl alcohol (107-18-6) → ethyl 4-(3-oxopropyl)benzoate (151864-81-2)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; N-Methyldicyclohexylamine; tri tert-butylphosphoniumtetrafluoroborate; In N,N-dimethyl-formamide; at 130 ℃; for 0.0833333h; Flow reactor;

Reference yield:

4-iodobenzoic acid ethyl ester (51934-41-9) → ethyl 4-(3-oxopropyl)benzoate (151864-81-2)

Guidance literature:

With tetrabutylammomium bromide; sodium hydrogencarbonate; palladium diacetate; In ethyl acetate; N,N-dimethyl-formamide;

upstream raw materials:

Ethyl 4-bromobenzoate

allyl alcohol

4-iodobenzoic acid ethyl ester

acrylaldehyde diethyl acetal

Downstream raw materials:

Ethyl 4-(4-hydroxy-3-oxobutyl)benzoate

4-(3-hydroxy-4-nitrobutyl)benzoic acid ethyl ester

2-amino-5-(4'-ethoxycarbonyl-benzyl)thiophene-3-carboxylic acid ethyl ester

4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl )ethyl]benzoic acid