Dimethyl 4-methylphthalate

Base Information

• Chemical Name: Dimethyl 4-methylphthalate
• CAS No.: 20116-65-8
• Molecular Formula: C11H12O4
• Molecular Weight: 208.214
• Hs Code.: 2917399090
• European Community (EC) Number: 243-522-6
• NSC Number: 165800
• UNII: F7701V6NN5
• DSSTox Substance ID: DTXSID3066558
• Nikkaji Number: J33.626B
• Wikidata: Q81993134
• Mol file: 20116-65-8.mol

Synonyms:Dimethyl 4-methylphthalate;20116-65-8;Dimethyl 4-methyl-1,2-benzenedicarboxylate;1,2-Benzenedicarboxylic acid, 4-methyl-, dimethyl ester;Phthalic acid, 4-methyl-, dimethyl ester;4-methylphthalic acid dimethyl ester;F7701V6NN5;EINECS 243-522-6;NSC 165800;NSC-165800;1,2-Benzenedicarboxylic acid, 4-methyl-, 1,2-dimethyl ester;dimethyl 4-methylbenzene-1,2-dicarboxylate;Dimethyl4-methylphthalate;Dimethyl 4-methylphthalate #;UNII-F7701V6NN5;SCHEMBL1206018;1, 4-methyl-, dimethyl ester;DTXSID3066558;NSC165800;4-methyl phthalic acid dimethyl ester;4-methyl-benzene-1,2-dicarboxylic acid dimethyl ester

Chemical Property of Dimethyl 4-methylphthalate

Chemical Property:

• Vapor Pressure: 0.00724mmHg at 25°C
• Boiling Point: 269.5°Cat760mmHg
• Flash Point: 127.6°C
• PSA: 52.60000
• Density: 1.147g/cm³
• LogP: 1.56820
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 208.07355886
• Heavy Atom Count: 15
• Complexity: 249

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Dimethyl 4-methylphthalate

There total 30 articles about Dimethyl 4-methylphthalate 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: 98.0%

dimethyl trans-1-methylcyclohexene-4,5-dicarboxylate (4883-40-3,20586-29-2,86905-77-3,137492-79-6) → dimethyl 4-methylphthalate (20116-65-8)

Guidance literature:

With palladium 10% on activated carbon; acrylic acid; In water; at 150 ℃; for 48h; Inert atmosphere;

DOI:10.1039/c7gc03819d

Reference yield: 96.0%

methanol (67-56-1) + 4-methylphthalic anhydride (19438-61-0) → dimethyl 4-methylphthalate (20116-65-8)

Guidance literature:

With acetyl chloride; at 0 - 20 ℃;

DOI:10.1080/00397919808005101

Reference yield: 92.0%

methanol (67-56-1) + 4-methylphthalic acid (4316-23-8) → dimethyl 4-methylphthalate (20116-65-8)

Guidance literature:

sulfuric acid; for 24h; Heating / reflux;

upstream raw materials:

para-xylene

methyl diazoacetate

m-xylene

methanol

Downstream raw materials:

4-bromomethylphthalic acid dimethyl ester

dimethyl 4-{[2-{isobutyl[(5-methyl-2-furyl)sulfonyl]amino}-5-(trifluoromethyl)phenoxy]methyl}phthalate

4-{[2-{isobutyl[(5-methyl-2-furyl)sulfonyl]amino}-5-(trifluoromethyl)phenoxy]methyl}phthalic acid

C₂₉H₂₈O₁₁

Refernces

• 1、 Earla, Aruna,Li, Longbo,Costanzo, Philip,Braslau, Rebecca. "Phthalate plasticizers covalently linked to PVC via copper-free or copper catalyzed azide-alkyne cycloadditions". . p. 1 - 12. Retrieved 2017.
• 2、 Thangavelu, Bharani,Bhansali, Pravin,Viola, Ronald E.. "Elaboration of a fragment library hit produces potent and selective aspartate semialdehyde dehydrogenase inhibitors". . p. 6622 - 6631. Retrieved 2015.
• 3、 Akhtar, Muhammad Saeed,Lee, Yong Rok. "Organocatalyzed Synthesis of Highly Functionalized Phthalimides via Diels-Alder Reaction Employing Two Dienophiles". . p. 15129 - 15138. Retrieved 2020/12/02.
• 4、 Thangavelu, Bharani,Mutthamsetty, Vinay,Wang, Qinzhe,Viola, Ronald E.. "Design and optimization of aspartate N-acetyltransferase inhibitors for the potential treatment of Canavan disease". . p. 870 - 885. Retrieved 2017/02/05.