Phenyl valerate

Base Information

• Chemical Name: Phenyl valerate
• CAS No.: 20115-23-5
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• Hs Code.: 2915600000
• European Community (EC) Number: 243-521-0
• DSSTox Substance ID: DTXSID50173930
• Nikkaji Number: J113.634H
• Wikidata: Q83043973
• Mol file: 20115-23-5.mol

Synonyms:phenyl valerate

Chemical Property of Phenyl valerate

Chemical Property:

• Vapor Pressure: 0.0228mmHg at 25°C
• Refractive Index: 1.494
• Boiling Point: 249.5 °C at 760 mmHg
• Flash Point: 95.2 °C
• PSA: 26.30000
• Density: 1.009 g/cm³
• LogP: 2.78220
• XLogP3: 3.3
• 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%Min ^*data from raw suppliers

Phenyl ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Esters, Other
• Canonical SMILES: CCCCC(=O)OC1=CC=CC=C1
• Uses: Labelled intermediate for the synthesis of Ritalinic Acid-d10.

Technology Process of Phenyl valerate

There total 14 articles about Phenyl 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: 99.0%

1-bromo-butane (109-65-9) + carbon monoxide (201230-82-2) + phenol (108-95-2,27073-41-2) → phenyl valerate (20115-23-5)

Guidance literature:

With rhodium(III) chloride; 1,3-bis-(diphenylphosphino)propane; sodium carbonate; sodium iodide; In 1,4-dioxane; at 120 ℃; for 24h; under 750.075 Torr; chemoselective reaction; Inert atmosphere;

DOI:10.1021/acscatal.0c00933

Reference yield: 98.0%

n-valeryl chloride (638-29-9) + phenol (108-95-2,27073-41-2) → phenyl valerate (20115-23-5)

Guidance literature:

With trifluorormethanesulfonic acid; In acetonitrile; at 20 ℃; for 1h;

DOI:10.1016/j.tet.2010.11.047

Reference yield: 96.0%

1-iodo-butane (542-69-8) + carbon monoxide (201230-82-2) + phenol (108-95-2,27073-41-2) → phenyl valerate (20115-23-5)

Guidance literature:

With rhodium(III) chloride; 1,3-bis-(diphenylphosphino)propane; sodium carbonate; sodium bromide; In 1,4-dioxane; at 120 ℃; for 24h; under 750.075 Torr; Reagent/catalyst; Concentration; chemoselective reaction; Inert atmosphere;

DOI:10.1021/acscatal.0c00933

upstream raw materials:

n-valeryl chloride

phenol

trans-valerophenone diperoxide

valeric acid

Downstream raw materials:

diphenyl 1,6-hexanedioate

C₂₂H₂₇NO₂

methane

phenoxotris(triphenylphosphine)cobalt(I)