Pentamethylbenzoic acid

Base Information

• Chemical Name: Pentamethylbenzoic acid
• CAS No.: 2243-32-5
• Molecular Formula: C12H16O2
• Molecular Weight: 192.258
• Hs Code.: 2916399090
• European Community (EC) Number: 218-809-4
• NSC Number: 245093
• UNII: 47NV8B3PAE
• DSSTox Substance ID: DTXSID20176953
• Nikkaji Number: J135.683F
• Wikidata: Q72499894
• Mol file: 2243-32-5.mol

Synonyms:Pentamethylbenzoic acid;2243-32-5;2,3,4,5,6-Pentamethylbenzoic acid;Benzoic acid, pentamethyl-;PENTAMETHYLBENZOICACID;47NV8B3PAE;Benzoic acid,2,3,4,5,6-pentamethyl-;EINECS 218-809-4;NSC-245093;NSC245093;UNII-47NV8B3PAE;SCHEMBL599331;DTXSID20176953;STR05345;MFCD00013980;AKOS000120861;2,3,4,5,6-Pentamethyl-benzoic acid;NSC 245093;2,3,4,5,6-Pentamethylbenzoic acid #;NCGC00339025-01;Benzoic acid, 2,3,4,5,6-pentamethyl-;CS-0236670;FT-0634159;EN300-17221;AB01099063-03;Z56899130

Chemical Property of Pentamethylbenzoic acid

Chemical Property:

• Vapor Pressure: 3.15E-05mmHg at 25°C
• Melting Point: 210.5°C
• Refractive Index: 1.537
• Boiling Point: 341.2 °C at 760 mmHg
• Flash Point: 159.7 °C
• PSA: 37.30000
• Density: 1.048 g/cm³
• LogP: 2.92680
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 208

Purity/Quality:

98%min ^*data from raw suppliers

Pentamethyl-benzoicAcid ^*data from reagent suppliers

Safty Information:

• Safety Statements: S22:Do not inhale dust.; S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C(=C1C)C)C(=O)O)C)C

Technology Process of Pentamethylbenzoic acid

There total 12 articles about Pentamethylbenzoic 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: 78.0%

pentamethylbenzaldehyde (17432-38-1) + cobalt(II) acetate (71-48-7,917-69-1,5931-89-5,55881-15-7,68931-68-0,68931-69-1,93029-27-7) → pentamethylbenzoic acid (2243-32-5)

Guidance literature:

In cyclohexane; water; cyclohexanone; acetic acid;

Reference yield: 51.0%

Hexamethylbenzene (87-85-4) → 2,3,4,5,6-pentamethylbenzyl alcohol (484-66-2) + pentamethylbenzoic acid (2243-32-5) + 3β,4β:5α,6α-diepoxy-2,2,3α,4α,5β,6β-hexamethylcyclohexanone (95122-78-4) + 2,3:4,5:6,7-triepoxy-2,3,4,5,6,7-hexamethyloxepane + (1R,3R,5S,7S)-1,2,3,5,6,7-Hexamethyl-4,8-dioxa-tricyclo[5.1.0.03,5]octane-2,6-diol + 1,3,4,5,7,8-Hexamethyl-2,6,9-trioxa-tricyclo[3.3.1.03,7]nonane-4,8-diol

Guidance literature:

With 3,3-dimethyldioxirane; In acetone; for 24h; Product distribution; Ambient temperature; other reaction time, temperature, effect of amount of oxidant. effect of additives;

DOI:10.1021/jo971339f

Reference yield:

pentamethylbenzene, (700-12-9) → pentamethylbenzoic acid (2243-32-5)

Guidance literature:

Multi-step reaction with 2 steps

1: zinc cyanide; AlCl₃

With zinc(II) cyanide; aluminium trichloride;

DOI:10.1021/ja01285a034

upstream raw materials:

phosgene

pentamethylbenzene,

pentamethylbenzaldehyde

3-methyl-1-pentamethylphenyl-but-2-en-1-one

Downstream raw materials:

pentamethyl-benzoic acid methyl ester

2,3,4,5-Tetramethyl-6-nitrooxymethyl-benzoic acid

pentamethylbenzene,

Duroquinone

Refernces

Reaction of Dimethyl 3-Oxoglutarate with 1,3-Dicarbonyl Compounds

10.1021/jo00167a054

The research focuses on the decarboxylation of aromatic carboxylic acids catalyzed by Nafion-H, a sulfonated tetrafluoroethylene-based cation exchange resin. The purpose of the study was to investigate the efficiency of decarboxylation reactions for various polymethylbenzenecarboxylic acids and to understand the role of the p-methyl group in stabilizing the intermediate products. The conclusions drawn from the study indicate that the presence of p-methyl groups enhances the decarboxylation process, with mesitylenecarboxylic acid and pentamethylbenzoic acid being decarboxylated more efficiently than 2,3,5,6-tetramethylbenzoic acid. The study also involved the reaction of dimethyl 3-oxoglutarate with 1,3-dicarbonyl compounds, leading to the formation of various cyclic compounds, including bicyclo[3.3.1]nonanes and isophthalates.

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