Ethyl 3,5-dimethylbenzoate

Base Information

• Chemical Name: Ethyl 3,5-dimethylbenzoate
• CAS No.: 21239-29-2
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• Hs Code.: 2916399090
• European Community (EC) Number: 244-286-7
• UNII: JRU6AP4TDJ
• DSSTox Substance ID: DTXSID80175482
• Nikkaji Number: J226.172C
• Wikidata: Q63408837
• Mol file: 21239-29-2.mol

Synonyms:Ethyl 3,5-dimethylbenzoate;21239-29-2;3,5-Dimethylbenzoic acid ethyl ester;Benzoic acid, 3,5-dimethyl-, ethyl ester;JRU6AP4TDJ;3,5-dimethyl-benzoic acid ethyl ester;UNII-JRU6AP4TDJ;Ethyl3,5-dimethylbenzoate;SCHEMBL4859473;DTXSID80175482;EINECS 244-286-7;MFCD00015440;AKOS004911127;AS-58932;CS-0318311;FT-0626011;E82681;Q63408837

Chemical Property of Ethyl 3,5-dimethylbenzoate

Chemical Property:

• Vapor Pressure: 0.0119mmHg at 25°C
• Refractive Index: 1.5090
• Boiling Point: 260.9 °C at 760 mmHg
• Flash Point: 115.4 °C
• PSA: 26.30000
• Density: 1.01 g/cm³
• LogP: 2.48010
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 167

Purity/Quality:

97% ^*data from raw suppliers

Ethyl3,5-Dimethylbenzoate ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC(=CC(=C1)C)C
• Uses: Ethyl 3,5-Dimethylbenzoate can be used as olefin polymerization catalyst.

Technology Process of Ethyl 3,5-dimethylbenzoate

There total 5 articles about Ethyl 3,5-dimethylbenzoate 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%

3,5-dimethylbenzoic acid (499-06-9) + ethanol (64-17-5) → 3,5-dimethylbenzoic acid, ethyl ester (21239-29-2)

Guidance literature:

With sulfuric acid; for 15h; Reflux;

DOI:10.1021/jm300146f

Reference yield: 97.0%

ethanol (64-17-5) + methyl 3,5-dimethylbenzoate (25081-39-4) → 3,5-dimethylbenzoic acid, ethyl ester (21239-29-2)

Guidance literature:

With platinum(IV) oxide; hydrogen; at 60 ℃; for 14h; under 750.075 - 1500.15 Torr; Reagent/catalyst; Temperature; Pressure; chemoselective reaction; Autoclave; Green chemistry;

DOI:10.1039/c8gc00500a

Reference yield: 90.0%

5-bromo-1,3-xylene (556-96-7) + potassium monoethyl oxalate (1906-57-6) → 3,5-dimethylbenzoic acid, ethyl ester (21239-29-2)

Guidance literature:

With palladium(II) trifluoroacetate; 1,3-bis-(diphenylphosphino)propane; In 1-methyl-pyrrolidin-2-one; at 150 ℃; for 24h; Inert atmosphere;

upstream raw materials:

3,5-dimethylbenzoic acid

ethanol

1,3,5-trimethyl-benzene

5-bromo-1,3-xylene

Downstream raw materials:

3,5-dimethylbenzohydrazide

5-(3,5-dimethyl-phenyl)-2H-pyrazol-3-ylamine

3-Bromomethyl-5-methylbenzoic acid, ethyl ester

2-(3',5'-dimethylphenyl)-1-pyrroline