Phenethyl valerate

Base Information

• Chemical Name: Phenethyl valerate
• CAS No.: 7460-74-4
• Molecular Formula: C13H18 O2
• Molecular Weight: 206.285
• Hs Code.: 2915600000
• European Community (EC) Number: 231-246-9
• NSC Number: 404213
• UNII: ZXI2952JET
• DSSTox Substance ID: DTXSID9064712
• Nikkaji Number: J155.066G
• Wikidata: Q27159525
• Metabolomics Workbench ID: 46806
• Mol file: 7460-74-4.mol

Synonyms:Phenethyl valerate;2-Phenylethyl pentanoate;7460-74-4;2-Phenethyl pentanoate;Pentanoic acid, 2-phenylethyl ester;Phenylethyl valerate;Valeric acid phenylethyl ester;Valeric acid, phenethyl ester;2-Phenethyl valerate;Phenylethyl pentanoate;Phenylethyl N-valerate;UNII-ZXI2952JET;NSC 404213;ZXI2952JET;Valeric acid, 2-phenylethyl ester;EINECS 231-246-9;NSC-404213;AI3-02945;phenethyl pentanoate;2-phenylethyl valerate;beta-PHENYLETHYL VALERATE;VALERICACIDPHENYLETHYLESTER;Pentanoic acid,2-phenylethyl ester;valeric acid phenethyl ester;SCHEMBL873120;DTXSID9064712;CHEBI:87323;BCP32509;NSC404213;Valeric acid, phenethyl ester (8CI);AKOS017169860;PENTANOIC ACID 2-PHENYLETHYL ESTER;FT-0711896;Q27159525

Chemical Property of Phenethyl valerate

Chemical Property:

• Vapor Pressure: 0.398Pa at 25℃
• Boiling Point: 287.5°Cat760mmHg
• Flash Point: 111.8°C
• PSA: 26.30000
• Density: 0.99g/cm³
• LogP: 2.96250
• Water Solubility.: 14.26mg/L at 25℃
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 171

Purity/Quality:

99.9% ^*data from raw suppliers

PHENYLETHYL VALERATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)OCCC1=CC=CC=C1

Technology Process of Phenethyl valerate

There total 5 articles about Phenethyl valerate 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: 89.0%

2-phenylethanol (60-12-8) + valeric acid (109-52-4) → phenethylpentanoate (7460-74-4)

Guidance literature:

With ion-exchange resin KU-2-8; In benzene; at 80 - 85 ℃;

DOI:10.1134/S1070427206030141

Reference yield:

1-butylene (106-98-9,9003-28-5) + carbon monoxide (201230-82-2) + 2-phenylethanol (60-12-8) → 2-methyl-butanoic acid 2-phenylethyl ester (24817-51-4) + phenethylpentanoate (7460-74-4)

Guidance literature:

With toluene-4-sulfonic acid; palladium(II) bromide; 2-(dicyclohexylphosphino)-1-(2-methoxyphenyl)-1H-pyrrole; In toluene; at 100 ℃; for 20h; under 30003 Torr; Overall yield = 96 %; regioselective reaction;

DOI:10.1038/nchem.2586

Reference yield:

butene-2 (107-01-7) + carbon monoxide (201230-82-2) + 2-phenylethanol (60-12-8) → 2-methyl-butanoic acid 2-phenylethyl ester (24817-51-4) + phenethylpentanoate (7460-74-4)

Guidance literature:

With toluene-4-sulfonic acid; palladium(II) bromide; 2-(dicyclohexylphosphino)-1-(2-methoxyphenyl)-1H-pyrrole; In toluene; at 100 ℃; for 20h; under 30003 Torr; Overall yield = 90 %; regioselective reaction;

DOI:10.1038/nchem.2586

upstream raw materials:

2-phenylethanol

valeric acid

benzene

1-butylene

Refernces

• 1、 Durán-Pe?a, María Jesús,Botubol-Ares, José Manuel,Hanson, James R.,Hernández-Galán, Rosario,Collado, Isidro G.. "Efficient O-Acylation of Alcohols and Phenol Using Cp2TiCl as a Reaction Promoter". supporting information. p. 3584 - 3591. Retrieved 2016/07/28.
• 2、 Mamedov. "Synthesis of aromatic alcohols and their alkanoic acid esters". . p. 408 - 410. Retrieved 2008/02/03.