2-(4-Methylbenzyl)succinic acid

Base Information

• Chemical Name: 2-(4-Methylbenzyl)succinic acid
• CAS No.: 6315-21-5
• Molecular Formula: C12H14 O4
• Molecular Weight: 222.24
• European Community (EC) Number: 613-164-9
• NSC Number: 20719
• UNII: 5YDT22B64Y
• DSSTox Substance ID: DTXSID50863743
• Nikkaji Number: J687.983G
• Mol file: 6315-21-5.mol

Synonyms:2-(4-methylbenzyl)succinic acid;6315-21-5;2-[(4-methylphenyl)methyl]butanedioic acid;4-methylbenzylsuccinic acid;Succinic acid, (p-methylbenzyl)-;p-Methylbenzylsuccinic acid;UNII-5YDT22B64Y;(p-Methylbenzyl)succinic acid;(4-methylbenzyl)succinic acid;5YDT22B64Y;NSC-20719;2-(4-Methylbenzyl)succinicacid;Oprea1_705358;Oprea1_854350;SCHEMBL2533621;DTXSID50863743;NSC20719;MFCD00748643;NSC 20719;AKOS000620405;AKOS016844114;AS-65111;Butanedioic acid, [(4-methylphenyl)methyl]-;CS-0235685;W13692;EN300-1600398;SR-01000400753;SR-01000400753-1;BUTANEDIOIC ACID, 2-((4-METHYLPHENYL)METHYL)-

Chemical Property of 2-(4-Methylbenzyl)succinic acid

Chemical Property:

• Vapor Pressure: 1.98E-05mmHg at 25°C
• Melting Point: 112-115 °C
• Boiling Point: 347.8°C at 760 mmHg
• PKA: 4.01±0.10(Predicted)
• Flash Point: 178.3°C
• PSA: 74.60000
• Density: 1.25g/cm³
• LogP: 1.71300
• Storage Temp.: 2-8°C
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 222.08920892
• Heavy Atom Count: 16
• Complexity: 254

Purity/Quality:

99% ^*data from raw suppliers

4-MethylbenzylsuccinicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)CC(CC(=O)O)C(=O)O
• Uses: 4-Methylbenzylsuccinic Acid is a key metabolite formed during anaerobic transformation of aromatic hydrocarbons, such as toluene and xylene.

Technology Process of 2-(4-Methylbenzyl)succinic acid

There total 6 articles about 2-(4-Methylbenzyl)succinic 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: 67.0%

maleic anhydride (108-31-6) + 1-((trimethylsilyl)methyl)-4-methylbenzene (7450-04-6) → 2-(4-methylbenzyl)succinic acid (6315-21-5)

Guidance literature:

With tetrabutylammonium decatungstate; In acetonitrile; for 24h; Inert atmosphere; Irradiation;

DOI:10.1021/ol301900p

Reference yield:

4-methylbenzyl iodide (4484-74-6) → 2-(4-methylbenzyl)succinic acid (6315-21-5)

Guidance literature:

Multi-step reaction with 2 steps

1: NaH / toluene / 20 °C

2: 5.1 g / NaOH; H₂O / 21 h / Heating

With sodium hydroxide; water; sodium hydride; In toluene;

DOI:10.1248/cpb.50.1407

Reference yield:

→ 2-(4-methylbenzyl)succinic acid (6315-21-5)

Guidance literature:

DOI:10.1007/BF02762716

upstream raw materials:

4-Methylbenzyl chloride

diethyl 2-acetyl-2-(4-methylbenzyl)succinate

4-methylbenzyl iodide

maleic anhydride

Downstream raw materials:

3-(4-methyl-benzyl)-pyrrolidine-2,5-dione

3-(4-methylbenzyl)dihydrofuran-2,5-dione

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