2-Phenylethyl propionate

Base Information

• Chemical Name: 2-Phenylethyl propionate
• CAS No.: 122-70-3
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• Hs Code.: 29155090
• European Community (EC) Number: 204-567-7
• NSC Number: 404457
• UNII: 9VFI60EUHW
• DSSTox Substance ID: DTXSID6035156
• Nikkaji Number: J53.891D
• Wikipedia: 2-Phenethyl_propionate
• Wikidata: Q4596915
• Metabolomics Workbench ID: 46803
• ChEMBL ID: CHEMBL1867360
• Mol file: 122-70-3.mol

Synonyms:2-Phenylethyl propionate;122-70-3;Phenethyl propionate;2-Phenylethyl propanoate;Propanoic acid, 2-phenylethyl ester;Phenylethyl propionate;2-Phenethyl propionate;Benzylcarbinyl propionate;EcoPCO ACU;Phenethyl alcohol, propionate;PROPIONIC ACID, PHENETHYL ESTER;Phenethyl popanoate;Japanese Beetle Bait;2-Phenethylpropionate;Phenethyl propanoate;ENT 18544;Caswell No. 655D;FEMA No. 2867;NSC-404457;NSC 404457;Phenethyl propionate (natural);phenylethyl propanoate;HSDB 7428;phenyl ethyl propionate;Phenylethyl n-propionate;Propionic acid, 2-phenylethyl ester;EINECS 204-567-7;UNII-9VFI60EUHW;MFCD00027008;2-Phenyl ethyl propanoate;9VFI60EUHW;EPA Pesticide Chemical Code 102601;2-Phenylethanol, propanoate;BRN 2097455;AI3-18544;DTXSID6035156;3-06-00-01709 (Beilstein Handbook Reference);beta-Phenylethyl propionate;Propionic Acid 2-Phenylethyl Ester;phenylethylpropionate;Phenylethanol propanoate;beta -phenylethyl propionate;WLN: 2VO2R;.beta.-Phenylethyl propionate;SCHEMBL114088;Propionic Acid Phenethyl Ester;2-Phenethyl propionate, 98%;CHEMBL1867360;DTXCID4015156;FEMA 2867;PROPANOATE, 2-PHENYLETHYL;CHEBI:173825;PHENETHYL PROPIONATE [FHFI];PHENETHYL PROPIONATE [HSDB];AMY25546;Phenethyl propionate, >=98%, FG;Tox21_300974;NSC404457;PHENYL ETHYL PROPIONATE [FCC];AKOS024319073;LS-3034;NCGC00164415-01;NCGC00164415-02;NCGC00254876-01;AS-62125;CAS-122-70-3;SY049056;CS-0152637;FT-0631707;P1823;D71192;Q4596915;PROPANOIC ACID,3-(ETHYL,2-PHENYL) ESTER MFC11 H14 O2;PROPANOIC ACID,3-(ETHYL,2-PHENYL) ESTER MFC11 H14 O2

Chemical Property of 2-Phenylethyl propionate

Chemical Property:

• Appearance/Colour: Clear colorless liquid
• Vapor Pressure: 0.0199mmHg at 25°C
• Melting Point: <25 °C
• Refractive Index: n20/D 1.493(lit.)
• Boiling Point: 251.9 °C at 760 mmHg
• Flash Point: 107.4 °C
• PSA: 26.30000
• Density: 1.016 g/cm³
• LogP: 2.18230
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: 136mg/L at 25℃
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 148

Purity/Quality:

98% ^*data from raw suppliers

2-Phenylethyl Propionate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/38
• Safety Statements: 26-36-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Esters, Other
• Canonical SMILES: CCC(=O)OCCC1=CC=CC=C1

Technology Process of 2-Phenylethyl propionate

There total 15 articles about 2-Phenylethyl propionate 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: 99.0%

2-phenylethanol (60-12-8) + propionic acid anhydride (123-62-6) → 2-phenethyl propanoate (122-70-3)

Guidance literature:

zinc(II) perchlorate; at 20 ℃; for 1.25h;

DOI:10.1002/ejoc.200300458

Reference yield: 98.0%

propionic acid (802294-64-0,79-09-4) + 1-phenyl-2-bromoethane (103-63-9) → 2-phenethyl propanoate (122-70-3)

Guidance literature:

With tetradecyl(trihexyl)phosphonium bistriflamide; N-ethyl-N,N-diisopropylamine; at 75 ℃;

DOI:10.1016/j.tetlet.2005.03.169

Reference yield: 93.0%

2-phenylethanol (60-12-8) + propionic acid (802294-64-0,79-09-4) → 2-phenethyl propanoate (122-70-3)

Guidance literature:

With pyridine; N-Bromosuccinimide; triphenylphosphine; In dichloromethane; pentane; for 2h; Ambient temperature;

upstream raw materials:

diethyl (1-oxopropyl)phosphonate

2-phenylethanol

propionaldehyde

propionic acid

Downstream raw materials:

propanoic acid methyl ester

2-phenylethanol

Refernces

• 1、 You, Tingjie,Wang, Zhenrong,Chen, Jiajia,Xia, Yuanzhi. "Transfer Hydro-dehalogenation of Organic Halides Catalyzed by Ruthenium(II) Complex". . p. 1340 - 1346. Retrieved 2017/02/10.
• 2、 Tang, Zhi,Jiang, Qiutao,Peng, Lifen,Xu, Xinhua,Li, Jie,Qiu, Renhua,Au, Chak-Tong. "Zirconocene-catalyzed direct (trans)esterification of acyl acids (esters) and alcohols in a strict 1:1 ratio under solvent-free conditions". supporting information. p. 5396 - 5402. Retrieved 2017/11/22.