Methyl 3-methylbenzoate

Base Information

• Chemical Name: Methyl 3-methylbenzoate
• CAS No.: 99-36-5
• Molecular Formula: C9H10O2
• Molecular Weight: 150.177
• Hs Code.: 29163990
• European Community (EC) Number: 202-753-2
• NSC Number: 69227,20004
• UNII: L4Z76VHS8D
• DSSTox Substance ID: DTXSID2059196
• Nikkaji Number: J45.107J
• Wikidata: Q63392398
• Mol file: 99-36-5.mol

Synonyms:methyl 3-toluate;methyl meta-toluate

Chemical Property of Methyl 3-methylbenzoate

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Refractive Index: n20/D 1.516(lit.)
• Boiling Point: 221 °C at 760 mmHg
• Flash Point: 95.6 °C
• PSA: 26.30000
• Density: 1.045 g/cm³
• LogP: 1.78160
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water.
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 150.068079557
• Heavy Atom Count: 11
• Complexity: 143

Purity/Quality:

99% ^*data from raw suppliers

Methyl3-Methylbenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 22-36/37/38
• Safety Statements: 26-37/39-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Esters, Other
• Canonical SMILES: CC1=CC(=CC=C1)C(=O)OC
• Uses: Methyl3-methylcyclohexanecarboxylate was prepared by hydrogenation of methyl m-toluate in acetic acid solvent over Adams catalyst. analysis for valproic acid (VA) in serum, for which we use a gas chromatograph equipped with a flame ionization detector, with methyl-m-toluate (MMT) as internal standard.

Technology Process of Methyl 3-methylbenzoate

There total 103 articles about Methyl 3-methylbenzoate 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%

methanol (67-56-1) + 3-methylbenzyl alcohol (587-03-1) → 1-methoxycarbonyl-3-methylbenzene (99-36-5)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate; benzyl chloride; In tetrahydrofuran; at 65 - 70 ℃; for 20h; Inert atmosphere; Schlenk technique;

DOI:10.1039/c5ob00677e

Reference yield: 95.0%

methanol (67-56-1) + m-tolyl aldehyde (620-23-5) → 1-methoxycarbonyl-3-methylbenzene (99-36-5)

Guidance literature:

With oxygen; potassium carbonate; at 60 ℃; for 2h; Autoclave;

DOI:10.1002/asia.201600921

Reference yield: 94.0%

m-Toluic acid (99-04-7) + methyl salicylate (119-36-8,8024-54-2) → 1-methoxycarbonyl-3-methylbenzene (99-36-5) + salicylic acid (69-72-7,25496-36-0,8052-31-1)

Guidance literature:

m-Toluic acid; With potassium carbonate; In N,N-dimethyl acetamide; at 110 ℃; for 0.5h;

methyl salicylate; at 110 ℃; for 24h;

DOI:10.1055/s-0033-1340285

upstream raw materials:

methyl 3-(iodomethyl)benzoate

methanol

3-Methylbenzonitrile

benzoic acid

Downstream raw materials:

2-(3-methylphenyl)propene

(3-methylphenyl)(diphenyl)methanol

2,6-Dinitro-3-methyl-benzoesaeure-methylester

3-methoxycarbonylbenzyl bromide

Refernces

• 1、 -. "Method for coproducing methyl benzoic acid Process for the production of methyl benzoates and diesters of phthalic acids". Paragraph 0125-0175. . Retrieved 2021/02/09.
• 2、 -. "Method for preparing carboxylic ester compounds by oxidizing and breaking carbon-carbon bonds of secondary alcohol compounds". Paragraph 0042-0043; 0092. . Retrieved 2021/06/02.