3-(4-Methylphenyl)butanoic acid

Base Information

• Chemical Name: 3-(4-Methylphenyl)butanoic acid
• CAS No.: 39027-57-1
• Molecular Formula: C₁₁H₁₄O₂
• Molecular Weight: 178.231
• Hs Code.: 2916399090
• European Community (EC) Number: 684-384-0
• NSC Number: 112676
• DSSTox Substance ID: DTXSID20961306
• Nikkaji Number: J21.574K
• Mol file: 39027-57-1.mol

Synonyms:3-(4-methylphenyl)butanoic acid;39027-57-1;3-(p-Tolyl)butanoic acid;NSC 112676;Benzenepropanoic acid, beta,4-dimethyl-;3-p-tolyl-butyric acid;3-(p-Tolyl)butanoicacid;SCHEMBL7559049;DTXSID20961306;NSC112676;AKOS009220615;NSC-112676;4093-55-4;CS-0452119;EN300-1644727;AE-562/40987650;A1-08290;Z352782406

Chemical Property of 3-(4-Methylphenyl)butanoic acid

Chemical Property:

• Vapor Pressure: 0.000777mmHg at 25°C
• Boiling Point: 293.6°Cat760mmHg
• Flash Point: 190.8°C
• PSA: 37.30000
• Density: 1.067g/cm³
• LogP: 2.57320
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 169

Purity/Quality:

97% ^*data from raw suppliers

3-(4-Methylphenyl)butanoic acid 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(4-Methylphenyl)butanoic acid

There total 35 articles about 3-(4-Methylphenyl)butanoic acid 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-methyl-4-isopropenylbenzene (1195-32-0) + carbon monoxide (201230-82-2) → 3-(4-methylphenyl)butanoic acid (39027-57-1,58526-36-6)

Guidance literature:

With sulfuric acid; α,α′-bis(2-pyridyl(tert-butyl)phosphino)-o-xylene; water; palladium(II) acetylacetonate; acetic acid; at 20 - 100 ℃; for 20h; under 30003 Torr; Inert atmosphere; Autoclave;

DOI:10.1002/anie.201908451

Reference yield: 96.0%

but-3-enoic acid (625-38-7) + 4-methylphenylboronic acid (5720-05-8) → 3-(4-methylphenyl)butanoic acid (39027-57-1,58526-36-6)

Guidance literature:

With bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; potassium tert-butylate; butan-1-ol; at 40 ℃; for 24h; Reagent/catalyst; Temperature; regioselective reaction; Catalytic behavior; Sealed tube; Schlenk technique;

DOI:10.1002/anie.202010840

Reference yield: 92.0%

2,2-Dimethyl-5-(1-p-tolyl-ethyl)-[1,3]dioxane-4,6-dione (62054-75-5) → 3-(4-methylphenyl)butanoic acid (39027-57-1,58526-36-6)

Guidance literature:

With pyridine; In water; for 6h; Heating;

upstream raw materials:

β-methyl 4-methylphenylacrylic acid

ethyl 3-(4-methylphenyl)-2-butenoate

2-cyano-3-p-tolyl-butyric acid ethyl ester

diethyl 2-(1-(4'-methylphenyl)-ethyl)malonate

Downstream raw materials:

3-(4-carboxy-phenyl)-butyric acid

para-methylacetophenone

3-(4-methylphenyl)butanoyl chloride

(+/-)-ethyl 3-(4-methylphenyl)butanoate