Pentanoic acid, 4-methylphenyl ester

Base Information

• Chemical Name: Pentanoic acid, 4-methylphenyl ester
• CAS No.: 10415-86-8
• Molecular Formula: C12H16 O2
• Molecular Weight: 192.258
• Hs Code.: 2915600000
• European Community (EC) Number: 233-888-5
• UNII: JPT2OXN70I
• DSSTox Substance ID: DTXSID5065067
• Nikkaji Number: J184.200E
• Wikidata: Q63395791
• Mol file: 10415-86-8.mol

Synonyms:4-Methylphenyl valerate;10415-86-8;p-Cresyl valerate;Pentanoic acid, 4-methylphenyl ester;(4-methylphenyl) pentanoate;4-methylphenyl pentanoate;JPT2OXN70I;EINECS 233-888-5;4-methylphenylpentanoate;UNII-JPT2OXN70I;Valeric acid, p-tolyl ester;SCHEMBL6689929;DTXSID5065067;AMYLMETACRESOL IMPURITY J [EP IMPURITY];AO-548/41714256;Q63395791

Chemical Property of Pentanoic acid, 4-methylphenyl ester

Chemical Property:

• Vapor Pressure: 0.00771mmHg at 25°C
• Boiling Point: 268.4°Cat760mmHg
• Flash Point: 100°C
• PSA: 26.30000
• Density: 0.996g/cm³
• LogP: 3.09060
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 169

Purity/Quality:

98%,99%, ^*data from raw suppliers

(4-methylphenyl)pentanoate 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)OC1=CC=C(C=C1)C

Technology Process of Pentanoic acid, 4-methylphenyl ester

There total 6 articles about Pentanoic acid, 4-methylphenyl ester 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%

n-butyl p-tolyl ketone (1671-77-8) → p-tolyl valerate (10415-86-8)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; trifluoroacetic acid; In dichloromethane; for 8h; 0 deg C to room temperature;

Reference yield: 97.0%

p-cresol (106-44-5) + 1-iodo-butane (542-69-8) + carbon monoxide (201230-82-2) → p-tolyl valerate (10415-86-8)

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; chemoselective reaction; Inert atmosphere;

DOI:10.1021/acscatal.0c00933

Reference yield: 87.0%

p-cresol (106-44-5) + pentanal (110-62-3) → p-tolyl valerate (10415-86-8)

Guidance literature:

With [4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]bis{3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-κN]phenyl-κC}iridium(III) hexafluorophosphate; 4,4'-di-tert-butyl-2,2'-bipyridine nickel(II) bromide; In ethyl acetate; at 20 ℃; for 24h; Inert atmosphere; Schlenk technique; Irradiation; Glovebox;

DOI:10.1002/anie.202008897

upstream raw materials:

n-butyl p-tolyl ketone

p-cresol

valeric acid

n-valeryl chloride

Refernces

• 1、 Ishida, Naoki,Kawasaki, Tairin,Murakami, Masahiro. "Photoinduced Specific Acylation of Phenolic Hydroxy Groups with Aldehydes". supporting information. p. 18267 - 18271. Retrieved 2020/08/21.
• 2、 -. "Chromone fungicides". . . Retrieved 2008/06/13.