2-Benzyl-3-phenylpropanoic acid

Base Information

• Chemical Name: 2-Benzyl-3-phenylpropanoic acid
• CAS No.: 618-68-8
• Molecular Formula: C16H16 O2
• Molecular Weight: 240.302
• Hs Code.: 2916399090
• European Community (EC) Number: 835-335-9
• NSC Number: 109102,6239
• DSSTox Substance ID: DTXSID6060684
• Nikkaji Number: J95.565E
• Wikidata: Q81989159
• Pharos Ligand ID: W1B4Q72JC4BD
• ChEMBL ID: CHEMBL1742271
• Mol file: 618-68-8.mol

Synonyms:2-Benzyl-3-phenylpropanoic acid;618-68-8;Dibenzylacetic acid;A-BENZYLHYDROCINNAMIC ACID;NSC6239;Benzenepropanoic acid, .alpha.-(phenylmethyl)-;Hydrocinnamic acid, alpha-benzyl-;NSC 6239;NSC-6239;NSC 109102;Benzenepropanoic acid, alpha-(phenylmethyl)-;Hydrocinnamic acid, .alpha.-benzyl-;2-Benzyl-3-phenylpropanoicacid;di-benzylacetic acid;dibenzyl acetic acid;NCIStruc1_000274;NCIStruc2_000030;SCHEMBL4664822;2-benzyl-3-phenylpropionic acid;CHEMBL1742271;DTXSID6060684;NCI6239;2-(benzyl)-3-phenylPropanoic acid;CCG-38113;NCGC00013069;NSC109102;STK350048;AKOS000312320;AM85405;NSC-109102;NCGC00013069-02;NCGC00096193-01;NCI60_007142;CS-0238541;C78353;EN300-197107;A856213

Chemical Property of 2-Benzyl-3-phenylpropanoic acid

Chemical Property:

• Vapor Pressure: 3E-06mmHg at 25°C
• Melting Point: 90°C
• Refractive Index: 1.6290 (estimate)
• Boiling Point: 373.8°C at 760 mmHg
• Flash Point: 270.7°C
• PSA: 37.30000
• Density: 1.139g/cm³
• LogP: 3.17260
• Storage Temp.: 2-8°C
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 240.115029749
• Heavy Atom Count: 18
• Complexity: 230

Purity/Quality:

99% ^*data from raw suppliers

2-Benzyl-3-phenylpropanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CC(CC2=CC=CC=C2)C(=O)O

Technology Process of 2-Benzyl-3-phenylpropanoic acid

There total 31 articles about 2-Benzyl-3-phenylpropanoic acid 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: 92.0%

dibenzylmalonic acid (4372-32-1) → 2-benzyl-3-phenylpropanoic acid (618-68-8)

Guidance literature:

With poly-4-vinylpyridine; In N,N-dimethyl-formamide; for 0.0666667h; microwave irradiation;

Reference yield: 80.4%

dibenzylmalonic acid diethyl ester (597-55-7) → 2-benzyl-3-phenylpropanoic acid (618-68-8)

Guidance literature:

dibenzylmalonic acid diethyl ester; With potassium hydroxide; In ethanol; water; at 90 ℃; for 20h;

at 150 ℃; for 16h; Further stages.;

DOI:10.1016/j.tetlet.2007.05.165

Reference yield: 42.0%

ethyl 2-(benzo[d]thiazol-2-ylsulfonyl)-2-benzyl-3-phenylpropanoate → 2-benzyl-3-phenylpropanoic acid (618-68-8)

Guidance literature:

With sodium; In ethanol; at 20 ℃; for 14h; Inert atmosphere;

DOI:10.1071/CH14085

upstream raw materials:

diethyl ether

2,5-dibenzyl-1,6-diphenyl-hexane-3,4-dione

dibenzylmalonic acid

dibenzylmalonic acid diethyl ester

Downstream raw materials:

ethyl 2-benzyl-3-phenylpropionate

2,2-dibenzyl-pent-4-en-1-ol

Refernces

• 1、 Mao, Yujian,Liu, Ye,Hu, Yanwei,Wang, Liang,Zhang, Shilei,Wang, Wei. "Pd-Catalyzed debenzylation and deallylation of ethers and esters with sodium hydride". . p. 3016 - 3020. Retrieved 2018/04/14.
• 2、 Koder, Ronald L.,Lichtenstein, Bruce R.,Cerda, Jose F.,Miller, Anne-Frances,Dutton, P. Leslie. "A flavin analogue with improved solubility in organic solvents". . p. 5517 - 5520. Retrieved 2008/02/13.