p-Tolyl octanoate

Base Information

• Chemical Name: p-Tolyl octanoate
• CAS No.: 59558-23-5
• Molecular Formula: C15H22 O2
• Molecular Weight: 234.338
• Hs Code.: 2915900090
• European Community (EC) Number: 261-803-1
• NSC Number: 24727
• UNII: 065NCY25ZE
• DSSTox Substance ID: DTXSID9052262
• Nikkaji Number: J65.651H
• Wikidata: Q27236179
• Metabolomics Workbench ID: 47894
• Mol file: 59558-23-5.mol

Synonyms:p-Tolyl octanoate;59558-23-5;p-Cresyl caprylate;p-Cresyl octanoate;n-Octanoic acid p-tolyl ester;p-Tolyl n-octanoate;4-Methylphenyl octanoate;Narcissin K;Octanoic acid, 4-methylphenyl ester;(4-methylphenyl) octanoate;OCTANOIC ACID, p-TOLYL ESTER;Methylphenyl octanoate, p-;para-Tolyl octanoate;Tolyl octanoate, P-;Cresyl octanoate, p-;FEMA No. 3733;p-Cresyl capyrlate;EINECS 261-803-1;BRN 3270557;UNII-065NCY25ZE;AI3-31049;065NCY25ZE;N-OCTANOICACIDP-TOLYLESTER;NSC-24727;cresyl caprylate;p-Tolyl caprylate;p-Cresyl capryrate;p - tolyl octanoate;para-cresyl caprylate;p-Methylphenyl octanoate;4-Methylphenyl octanoate #;WLN: 7VOR D1;Caprylic acid, p-tolyl ester;SCHEMBL3504944;DTXSID9052262;FEMA 3733;P-TOLYL OCTANOATE [FHFI];NSC24727;MFCD00027318;NSC 24727;AKOS024333651;HY-W127523;BS-23789;LS-98010;CS-0185750;FT-0640610;D89360;Q27236179

Chemical Property of p-Tolyl octanoate

Chemical Property:

• Vapor Pressure: 0.000332mmHg at 25°C
• Refractive Index: 1.4840-1.4860
• Boiling Point: 175 °C / 12mmHg
• Flash Point: 168 °C
• PSA: 26.30000
• Density: 0.95
• LogP: 4.26090
• XLogP3: 5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 234.161979940
• Heavy Atom Count: 17
• Complexity: 205

Purity/Quality:

98% ^*data from raw suppliers

p-Tolyl n-Octanoate >96.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of p-Tolyl octanoate

There total 2 articles about p-Tolyl octanoate 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: 93.0%

p-cresol (106-44-5) + Octanoic acid (124-07-2) → p-cresyl n-octanoate (59558-23-5)

Guidance literature:

acid activated Indian bentonite catalyst; In o-xylene; for 6h; Heating;

Reference yield:

p-cresol (106-44-5) + Octanoic acid (124-07-2) → 1-(2-hydroxy-5-methyl-phenyl)-octan-1-one (36946-07-3) + p-cresyl n-octanoate (59558-23-5)

Guidance literature:

With BEA zeolite in protonic form (Si/Al = 30); at 189.84 ℃; for 4h; chemoselective reaction; Mechanism; Microwave irradiation; Autoclave;

DOI:10.1016/j.jcat.2012.03.005

Reference yield:

p-cresyl n-octanoate (59558-23-5) → p-cresol (106-44-5) + Octanoic acid (124-07-2)

Guidance literature:

With sodium hydrogencarbonate; sodium carbonate; In water; dimethyl sulfoxide; at 45 ℃; Rate constant; effect of DMSO ratio;

DOI:10.1021/ja00311a075

upstream raw materials:

p-cresol

Octanoic acid

Downstream raw materials:

1-(2-hydroxy-5-methyl-phenyl)-octan-1-one

p-cresol

Octanoic acid

4-Methyl-2-octyl-phenol

Refernces

• 1、 Chandra Shekara,Jai Prakash,Bhat. "Microwave-induced deactivation-free catalytic activity of BEA zeolite in acylation reactions". scheme or table. p. 101 - 107. Retrieved 2012/07/14.
• 2、 Suresh Babu,Karanth,Divakar. "Lipase catalyzed esterification of cresols". . p. 1068 - 1071. Retrieved 2007/10/03.