2-Methyl-2-(4-methylphenyl)propanoic acid

Base Information

• Chemical Name: 2-Methyl-2-(4-methylphenyl)propanoic acid
• CAS No.: 20430-18-6
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• Hs Code.: 2916399090
• European Community (EC) Number: 964-285-1
• DSSTox Substance ID: DTXSID90494717
• Wikidata: Q82342294
• Mol file: 20430-18-6.mol

Synonyms:20430-18-6;2-methyl-2-(4-methylphenyl)propanoic acid;2-METHYL-2-(P-TOLYL)PROPANOIC ACID;Benzeneacetic acid, alpha,alpha,4-trimethyl-;Dimethyl-p-tolylessigsaure;SCHEMBL1107163;DTXSID90494717;SHDBWXXRCCHGQD-UHFFFAOYSA-N;MFCD11036959;AKOS000302406;KS-7858;2-METHYL-2-(P-TOLYL)PROPANOICACID;2-(4-methylphenyl)-2-methylpropionic acid;CS-0153077;FT-0672263;EN300-68881;D82230;J-013308;Z725146466

Chemical Property of 2-Methyl-2-(4-methylphenyl)propanoic acid

Chemical Property:

• Vapor Pressure: 0.000937mmHg at 25°C
• Melting Point: 80-81 °C
• Boiling Point: 290.7°C at 760 mmHg
• PKA: 4.49±0.10(Predicted)
• Flash Point: 187.8°C
• PSA: 37.30000
• Density: 1.067g/cm³
• LogP: 2.35720
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 188

Purity/Quality:

97% ^*data from raw suppliers

2-Methyl-2-(p-tolyl)propanoicAcid ^*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)(C)C(=O)O
• Uses: A metabolite of p-tert-Butyltoluene A metabolite of p-tert-Butyltoluene (TBT).

Technology Process of 2-Methyl-2-(4-methylphenyl)propanoic acid

There total 12 articles about 2-Methyl-2-(4-methylphenyl)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: 100.0%

2-methyl-2-(4-methylphenyl)propionitrile (40119-34-4) → 2-methyl-2-(p-tolyl)propanoic acid (20430-18-6)

Guidance literature:

With water; sodium hydroxide; In methanol; at 80 ℃; for 12h;

DOI:10.1021/acs.orglett.1c02460

Reference yield:

4-tolylacetic acid (622-47-9) + methyl iodide (74-88-4) → 2-methyl-2-(p-tolyl)propanoic acid (20430-18-6)

Guidance literature:

With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; at -20 ℃; for 2h;

4-tolylacetic acid; In tetrahydrofuran; hexane; at -5 ℃; for 2h;

methyl iodide; In tetrahydrofuran; hexane; at -5 - 20 ℃; for 15h;

Reference yield:

(4-methylphenyl)acetonitrile (2947-61-7) → 2-methyl-2-(p-tolyl)propanoic acid (20430-18-6)

Guidance literature:

Multi-step reaction with 3 steps

1: liquid ammonia; sodium amide / -35 °C / Behandeln des Reaktionsgemisches mit Methyljodid

2: ethanolic KOH-solution

3: aq. NaOH solution

With potassium hydroxide; sodium hydroxide; ammonia; sodium amide;

DOI:10.1039/jr9490000042

upstream raw materials:

2-methyl-2-(4-methylphenyl)propionaldehyde

2-methyl-2-p-tolyl-propionic acid amide

2-methyl-2-p-tolyl-propionohydroxamic acid

2-methyl-2-(4-methylphenyl)propionitrile

Downstream raw materials:

2-(4-carboxy-phenyl)-2-methyl-propionic acid

2-methyl-2-p-tolyl-propionic acid ethyl ester

α,α-Dimethyl-4-tolylacetylchlorid

2,3-Dimethyl-3-(4-methyl-phenyl)-2-chlor-butan