4-(4-Tolyl)butanoic acid methyl ester

Base Information

• Chemical Name: 4-(4-Tolyl)butanoic acid methyl ester
• CAS No.: 24306-23-8
• Molecular Formula: C12H16 O2
• Molecular Weight: 192.258
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID40179042
• Nikkaji Number: J103.922I
• Wikidata: Q83049563
• Mol file: 24306-23-8.mol

Synonyms:24306-23-8;methyl 4-(4-methylphenyl)butanoate;4-(4-Tolyl)butanoic acid methyl ester;p-Methylbenzenebutyric acid methyl ester;Butyric acid, 4-p-tolyl-, methyl ester;Benzenebutanoic acid, 4-methyl-, methyl ester;Methyl 4-p-tolylbutanoate;Methyl 4-(p-tolyl)-butyrate;SCHEMBL1928824;DTXSID40179042;RWYCVUAUOUCQAN-UHFFFAOYSA-N;AKOS000348978

Chemical Property of 4-(4-Tolyl)butanoic acid methyl ester

Chemical Property:

• Vapor Pressure: 0.0041mmHg at 25°C
• Boiling Point: 279.1°Cat760mmHg
• Flash Point: 116°C
• PSA: 26.30000
• Density: 1.003g/cm³
• LogP: 2.49070
• XLogP3: 3.1
• 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:

methyl4-p-tolylbutanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)CCCC(=O)OC

Technology Process of 4-(4-Tolyl)butanoic acid methyl ester

There total 9 articles about 4-(4-Tolyl)butanoic acid methyl 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%

4-(4-methylphenyl)butyric acid (4521-22-6) → methyl 4-(4-methylphenyl)butanoate (24306-23-8)

Guidance literature:

With sulfuric acid; sodium hydrogencarbonate; In methanol; water; ethyl acetate;

Reference yield: 90.0%

methanol (67-56-1) + 4-(4-methylphenyl)butyric acid (4521-22-6) → methyl 4-(4-methylphenyl)butanoate (24306-23-8)

Guidance literature:

With sulfuric acid; for 16h;

DOI:10.1021/jacs.1c07378

Reference yield: 86.0%

1-ethenyl-4-methylbenzene (622-97-9,24936-41-2) + Methyl thioglycolate (2365-48-2) → methyl 4-(4-methylphenyl)butanoate (24306-23-8)

Guidance literature:

With {Au(dppm)}2Cl₂; triphenylphosphine; In acetonitrile; Irradiation;

DOI:10.1021/acscatal.9b01368

upstream raw materials:

diazomethane

4-(4-methylphenyl)butyric acid

methanol

para-xylene

Downstream raw materials:

1,2,3,4-tetrahydro-1,1,7-trimethyl-naphthalene

C₂₀H₂₂N₂O₂S

2-(methyl-5-(4-methylphenyl))-2-pentanol

(E)-6-(p-tolyl)hex-3-en-1-ol

Refernces

• 1、 Huang, Jiaxin,Li, Jie,Yang, Wen,Zhang, Kezhuo,Zhao, Pei,Zhao, Wanxiang. "Ligand-controlled cobalt-catalyzed remote hydroboration and alkene isomerization of allylic siloxanes". supporting information. p. 302 - 305. Retrieved 2022/01/03.
• 2、 Dong, Yuyang,Lund, Colton J.,Porter, Gerard J.,Clarke, Ryan M.,Zheng, Shao-Liang,Cundari, Thomas R.,Betley, Theodore A.. "Enantioselective C-H Amination Catalyzed by Nickel Iminyl Complexes Supported by Anionic Bisoxazoline (BOX) Ligands". supporting information. p. 817 - 829. Retrieved 2021/02/03.