Benzenepropanoic acid, 3-phenylpropyl ester

Base Information

• Chemical Name: Benzenepropanoic acid, 3-phenylpropyl ester
• CAS No.: 60045-27-4
• Molecular Formula: C18H20 O2
• Molecular Weight: 268.356
• Hs Code.: 2916399090
• European Community (EC) Number: 262-036-5
• DSSTox Substance ID: DTXSID5069382
• Nikkaji Number: J298.766J
• Wikidata: Q81996246
• Mol file: 60045-27-4.mol

Synonyms:60045-27-4;3-Phenylpropyl 3-phenylpropanoate;Benzenepropanoic acid, 3-phenylpropyl ester;3-Phenylpropyl hydrocinammate;3-Phenylpropyl 3-phenylpropionate;EINECS 262-036-5;3-Phenylpropionic acid, 3-phenylpropyl ester;3-Phenylpropyl Hydrocinnamate;SCHEMBL2540241;3-Phenylpropyl3-phenylpropanoate;DTXSID5069382;3-phenylpropyl-3-phenylpropionate;3-Phenylpropyl 3-phenylpropanoate #;Hydrocinnamic acid hydrocinnamyl ester

Chemical Property of Benzenepropanoic acid, 3-phenylpropyl ester

Chemical Property:

• Vapor Pressure: 1.6E-06mmHg at 25°C
• Boiling Point: 397.3°C at 760 mmHg
• Flash Point: 149.2°C
• PSA: 26.30000
• Density: 1.062g/cm³
• LogP: 3.79520
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 268.146329876
• Heavy Atom Count: 20
• Complexity: 263

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CCCOC(=O)CCC2=CC=CC=C2

Technology Process of Benzenepropanoic acid, 3-phenylpropyl ester

There total 85 articles about Benzenepropanoic acid, 3-phenylpropyl ester 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: 100.0%

3-Phenyl-1-propanol (122-97-4) + 3-Phenylpropionic acid (501-52-0) → 3-phenylpropionic acid 3-phenylpropyl ester (60045-27-4)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane; at 0 - 20 ℃; for 15.5h;

DOI:10.1021/jo9914521

Reference yield: 92.0%

3-Phenyl-1-propanol (122-97-4) + 2-chloro-3-(trifluoromethyl)benzoic anhydride + 3-Phenylpropionic acid (501-52-0) → 3-phenylpropionic acid 3-phenylpropyl ester (60045-27-4) + C17H14ClF3O2

Guidance literature:

2-chloro-3-(trifluoromethyl)benzoic anhydride; 3-Phenylpropionic acid; With dmap; triethylamine; In dichloromethane; at 20 ℃; for 0.166667h; Inert atmosphere;

3-Phenyl-1-propanol; In dichloromethane; at 20 ℃; for 4h; Inert atmosphere;

DOI:10.3987/COM-16-13583

Reference yield: 92.0%

3-Phenylpropenol (104-54-1) → 3-phenylpropionic acid 3-phenylpropyl ester (60045-27-4) + 3-phenylpropyl cinnamate

Guidance literature:

With [Rh(1,3,4,5-tetramethylimidazole-2-ylidene)(trop₂NH)][trifluoromethanesulfonate]; potassium tert-butylate; dinitrogen monoxide; In tetrahydrofuran; water; toluene; at 50 ℃; under 750.075 Torr; Overall yield = 99 %; Overall yield = 165 mg; Schlenk technique; Molecular sieve;

DOI:10.1002/anie.201509288

upstream raw materials:

3-phenyl-propionaldehyde

aluminum ethoxide

3-Phenyl-1-propanol

3-Phenylpropionic acid

Downstream raw materials:

3-Phenyl-1-propanol

bis(3-phenylpropyl) ether

3-phenylpropanol triethylsilyl ether

Refernces

• 1、 Ben-David, Yehoshoa,Luo, Jie,Milstein, David,Montag, Michael,Zhou, Quan-Quan. "Acceptorless dehydrogenative synthesis of primary amides from alcohols and ammonia". . p. 3894 - 3901. Retrieved 2022/04/12.
• 2、 Saito, Susumu,Wen, Ke,Yoshioka, Shota. "Development of effective bidentate diphosphine ligands of ruthenium catalysts toward practical hydrogenation of carboxylic acids". supporting information. p. 1510 - 1524. Retrieved 2021/06/18.