Ethyl 3-hydroxy-3-phenylpropanoate

Base Information

• Chemical Name: Ethyl 3-hydroxy-3-phenylpropanoate
• CAS No.: 5764-85-2
• Deprecated CAS: 86286-51-3
• Molecular Formula: C11H14O3
• Molecular Weight: 194.23
• Hs Code.: 2918199090
• European Community (EC) Number: 227-288-2
• NSC Number: 226071
• UNII: 3LXM18J49C
• DSSTox Substance ID: DTXSID2052239
• Nikkaji Number: J61.921C,J218.037E
• Wikidata: Q27257592
• ChEMBL ID: CHEMBL2252097
• Mol file: 5764-85-2.mol

Synonyms:Ethyl 3-hydroxy-3-phenylpropanoate;5764-85-2;Ethyl 3-hydroxy-3-phenylpropionate;3-Hydroxy-3-phenylpropionic acid ethyl ester;Hydracrylic acid, 3-phenyl-, ethyl ester;Benzenepropanoic acid, beta-hydroxy-, ethyl ester;Ethyl 3-phenylhydracrylate, (+/-)-;Benzenepropanoic acid, .beta.-hydroxy-, ethyl ester;UNII-3LXM18J49C;3LXM18J49C;ethyl 3-phenyl-3-hydroxypropionate;EINECS 227-288-2;MFCD00086891;NSC 226071;NSC-226071;AI3-06216;3-hydroxy-3-phenyl-propionic acid ethyl ester;ETHYL-3-HYDROXY-3-PHENYL PROPIONATE;3-Hydroxy-3-phenyl-propionicacidethylester;Hydracrylic acid, ethyl ester;SCHEMBL295741;(?)-Ethyl 3-phenylhydracrylate;CHEMBL2252097;DTXSID2052239;ETHYL 3-PHENYLHYDRACRYLATE;Ethyl beta-hydroxybenzenepropanoate;(+/-)-ethyl 3-phenylhydracrylate;C6H5CH(OH)CH2C(O)OC2H5;NSC226071;AKOS009157232;ETHYL BETA-HYDROXYHYDROCINNAMATE;SB44810;SB46662;(-)-ethyl 3-phenyl-3-hydroxypropionate;DS-16935;Hydracrylic acid, b-phenyl-, ethyl ester;SY015621;racemic ethyl 3-phenyl-3-hydroxypropionate;ethyl 3 - hydroxy - 3 - phenylpropionate;CS-0151615;FT-0658890;FT-0687848;FT-0693293;EN300-79362;Propanoic acid, 3-hydroxy-3-phenyl-, ethyl ester;.BETA.-HYDROXYBENZENEPROPANOIC ACID ETHYL ESTER;Q27257592;Z982131446

Chemical Property of Ethyl 3-hydroxy-3-phenylpropanoate

Chemical Property:

• Vapor Pressure: 0.000186mmHg at 25°C
• Refractive Index: 1.523
• Boiling Point: 315.3 °C at 760 mmHg
• PKA: 13.57±0.20(Predicted)
• Flash Point: 132.6 °C
• PSA: 46.53000
• Density: 1.119 g/cm³
• LogP: 1.67320
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 194.094294304
• Heavy Atom Count: 14
• Complexity: 173

Purity/Quality:

99% ^*data from raw suppliers

Ethyl3-hydroxy-3-phenylpropanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 3-hydroxy-3-phenylpropanoate

There total 79 articles about Ethyl 3-hydroxy-3-phenylpropanoate 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%

benzaldehyde (100-52-7) + ethyl iodoacetae (623-48-3) → Ethyl 3-hydroxy-3-phenylpropanoate (5764-85-2)

Guidance literature:

With dibutyl tin diiodide; magnesium bromide; In ethyl acetate; at 40 ℃; for 12h;

DOI:10.1021/ol0171214

Reference yield: 99.0%

ethyl 3-oxo-3-phenylpropionate (94-02-0) → Ethyl 3-hydroxy-3-phenylpropanoate (5764-85-2)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; for 14h; under 2327.2 Torr;

DOI:10.1021/jo00041a042

Reference yield: 99.0%

benzaldehyde (100-52-7) + ethyl bromoacetate (105-36-2) → Ethyl 3-hydroxy-3-phenylpropanoate (5764-85-2)

Guidance literature:

With tellurium; cerium(III) chloride; phenyllithium; In diethyl ether; at 0 - 25 ℃; for 1h;

upstream raw materials:

ethyl 2-chloro-3-oxo-3-phenylpropionate

mercury(II) diacetate

benzaldehyde

1-ethoxyacetylene

Downstream raw materials:

(S)-3-hydroxy-3-phenylpropanoic acid

ethyl 3-[dimethyl((E)-3'-trimethylsilanyl-prop-1'-enyl)silanyloxy]-3-phenylpropanoate

ethyl 3-[diethyl((E)-3'-trimethylsilanyl-prop-1'-enyl)silanyloxy]-3-phenylpropanoate

(R)-3,3,3-Trifluoro-2-methoxy-2-phenyl-propionic acid 2-ethoxycarbonyl-1-phenyl-ethyl ester

Refernces

• 1、 Hauser,Breslow. "-". . p. 51. Retrieved 1941.
• 2、 Li, Xinying,Mi, Tongge,Guo, Wenjing,Ruan, Zhongrui,Guo, Yu,Ma, Yan-Na,Chen, Xuenian. "KB3H8: An environment-friendly reagent for the selective reduction of aldehydes and ketones to alcohols". . p. 12776 - 12779. Retrieved 2021/12/10.
• 3、 Tang, Wan-Ying,Chen, Ling,Zheng, Ming,Zhan, Le-Wu,Hou, Jing,Li, Bin-Dong. "Photoinduced Oxidative Alkoxycarbonylation of Alkenes with Alkyl Formates". supporting information. p. 3939 - 3943. Retrieved 2021/05/26.