3-(2,5-Dimethylphenyl)propanoic acid

Base Information

• Chemical Name: 3-(2,5-Dimethylphenyl)propanoic acid
• CAS No.: 25173-75-5
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• Hs Code.: 2916399090
• European Community (EC) Number: 958-162-1
• DSSTox Substance ID: DTXSID50536182
• Wikidata: Q82410770
• Mol file: 25173-75-5.mol

Synonyms:25173-75-5;3-(2,5-Dimethylphenyl)propionic acid;3-(2,5-dimethylphenyl)propanoic acid;Benzenepropanoic acid, 2,5-dimethyl-;2,5-Dimethylbenzenepropanoic acid;3-(2,5-Dimethylphenyl)propionic acid, 98%;SCHEMBL3670598;DTXSID50536182;3-(2,5-Dimethylphenyl)propionicacid;MFCD06823972;AKOS010742777;3-(2, 5-dimethylphenyl)propanoic acid;BS-50292;CS-0435668;F52911;EN300-1839995;A877678

Chemical Property of 3-(2,5-Dimethylphenyl)propanoic acid

Chemical Property:

• Vapor Pressure: 0.000307mmHg at 25°C
• Boiling Point: 307.8°C at 760 mmHg
• Flash Point: 204.9°C
• PSA: 37.30000
• Density: 1.074g/cm³
• LogP: 2.32060
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 177

Purity/Quality:

98%min ^*data from raw suppliers

2,5-DimethylbenzenepropanoicAcid ^*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)CCC(=O)O

Technology Process of 3-(2,5-Dimethylphenyl)propanoic acid

There total 5 articles about 3-(2,5-Dimethylphenyl)propanoic 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:

carbon dioxide (124-38-9,18923-20-1) + 2,5-dimethylstyrene (2039-89-6) → 3-(2,5-dimethylphenyl)propanoic acid (25173-75-5) + 2-(2,5-dimethylphenyl)propanoic acid (18288-28-3)

Guidance literature:

2,5-dimethylstyrene; With N-(2,6-diisopropylphenyl)-N-((1E)-1-(6-[(1E)-N-(2,6-diisopropylphenyl)ethanimidoyl]pyridin-2-yl)ethylidene)amine; iron(II) chloride; cyclopentylmagnesium bromide; In tetrahydrofuran; diethyl ether; at 20 ℃; for 2h; Inert atmosphere;

carbon dioxide; In tetrahydrofuran; diethyl ether; for 0.5h; regioselective reaction; Inert atmosphere;

DOI:10.1021/ja3045053

Reference yield:

chloropropionic acid (107-94-8) + para-xylene (106-42-3) → 3-(2,5-dimethylphenyl)propanoic acid (25173-75-5)

Guidance literature:

With aluminium trichloride; at 100 ℃;

DOI:10.1039/jr9440000232

Reference yield:

2,5-dimethylbenzaldehyde (5779-94-2) → 3-(2,5-dimethylphenyl)propanoic acid (25173-75-5) + 2-(2,5-dimethylphenyl)propanoic acid (18288-28-3)

Guidance literature:

Multi-step reaction with 2 steps

1.1: potassium carbonate / 1,4-dioxane / 16 h / Reflux

2.1: N-(2,6-diisopropylphenyl)-N-((1E)-1-(6-[(1E)-N-(2,6-diisopropylphenyl)ethanimidoyl]pyridin-2-yl)ethylidene)amine; iron(II) chloride; cyclopentylmagnesium bromide / tetrahydrofuran; diethyl ether / 2 h / 20 °C / Inert atmosphere

2.2: 0.5 h / Inert atmosphere

With N-(2,6-diisopropylphenyl)-N-((1E)-1-(6-[(1E)-N-(2,6-diisopropylphenyl)ethanimidoyl]pyridin-2-yl)ethylidene)amine; potassium carbonate; iron(II) chloride; cyclopentylmagnesium bromide; In tetrahydrofuran; 1,4-dioxane; diethyl ether;

DOI:10.1021/ja3045053

upstream raw materials:

chloropropionic acid

para-xylene

sodium diethylmalonate

2,5-dimethylbenzyl chloride

Downstream raw materials:

4,7-dimethyl-indan-1-one

4,7-dimethylindane

4,7-dimethyl-1H-indene

5-{5-[3-(2,5-Dimethyl-phenyl)-propyl]-thiophen-2-yl}-3,3-dimethyl-5-oxo-pentanoic acid

Refernces