Ethyl m-tolylacetate

Base Information

• Chemical Name: Ethyl m-tolylacetate
• CAS No.: 40061-55-0
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• Hs Code.: 2916399090
• European Community (EC) Number: 254-778-3
• NSC Number: 80677
• UNII: XTK8AD9RY3
• DSSTox Substance ID: DTXSID20193125
• Nikkaji Number: J209.052J
• Wikidata: Q72476067
• Mol file: 40061-55-0.mol

Synonyms:Ethyl m-tolylacetate;40061-55-0;Ethyl 2-(m-tolyl)acetate;ethyl 2-(3-methylphenyl)acetate;Ethyl 3-Methylphenylacetate;Ethyl meta-tolylacetate;m-Tolylacetic acid ethyl ester;Benzeneacetic acid, 3-methyl-, ethyl ester;XTK8AD9RY3;Ethyl m-methylphenylacetate;Ethyl (3-methylphenyl)acetate;EINECS 254-778-3;3-Methylphenylacetic acid ethyl ester;NSC-80677;[3-methylphenyl]acetic acid ethyl ester;(3-METHYLPHENYL)ACETIC ACID ETHYL ESTER;Ethyl 3-methylbenzeneacetate;Ethyl 3-tolyacetate;Ethyl-m-tolylacetate;ethyl 2-m-tolylacetate;Ethyl2-(m-tolyl)acetate;UNII-XTK8AD9RY3;ethyl-3-methylphenylacetate;Ethyl m-tolylacetate, 98%;SCHEMBL1107143;m-Tolyl acetic acid ethyl ester;m-tolyl-acetic acid ethyl ester;RVIWPVAVHHVQIR-UHFFFAOYSA-;DTXSID20193125;Ethyl (3-methylphenyl)acetate #;NSC80677;CCG-40375;MFCD00017273;NSC 80677;AKOS009158927;AS-58242;ACETIC ACID, M-TOLYL-, ETHYL ESTER;CS-0299099;FT-0629021;T1226;EN300-82891;A50732;Z979746960

Chemical Property of Ethyl m-tolylacetate

Chemical Property:

• Appearance/Colour: clear colorless to slightly yellow liquid
• Vapor Pressure: 0.0279mmHg at 25°C
• Refractive Index: n20/D 1.496(lit.)
• Boiling Point: 246 °C at 760 mmHg
• Flash Point: 103.2 °C
• PSA: 26.30000
• Density: 1.018 g/cm³
• LogP: 2.10060
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 166

Purity/Quality:

98%,99%, ^*data from raw suppliers

Ethyl m-Tolylacetate ^*data from reagent suppliers

Safty Information:

• Statements: 36/37-39
• Safety Statements: 26-37/39-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of Ethyl m-tolylacetate

There total 21 articles about Ethyl m-tolylacetate 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: 100.0%

triethyl borate (150-46-9) + carbon monoxide (201230-82-2) + 1-bromomethyl-3-methyl-benzene (620-13-3) → ethyl m-methylphenylacetate (40061-55-0)

Guidance literature:

1,5-hexadienerhodium(I)-chloride dimer; at 75 ℃; under 760 Torr; Heating; overnight; other solvent;

DOI:10.1016/S0040-4039(01)91168-2

Reference yield: 96.0%

ethanol (64-17-5) + m-methylphenylacetic acid (621-36-3) → ethyl m-methylphenylacetate (40061-55-0)

Guidance literature:

With hydrogenchloride; In water; for 4h; Reflux;

Reference yield: 95.0%

meta-bromotoluene (591-17-3) + ethyl potassium malonate (6148-64-7) → ethyl m-methylphenylacetate (40061-55-0)

Guidance literature:

With dmap; bis(η3-allyl-μ-chloropalladium(II)); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In 1,3,5-trimethyl-benzene; at 140 ℃; for 20h; Inert atmosphere;

DOI:10.1016/j.tet.2012.01.032

upstream raw materials:

3-methylbenzyl cyanide

ethanol

m-methylphenylacetic acid

triethyl borate

Downstream raw materials:

1,3-diethyl 2-(3-toluyl)propanedioate

(Z)-3-Hydroxy-2-m-tolyl-acrylic acid ethyl ester

2-(3-methylphenyl)ethanol

2-(3-Methylphenyl)-3-oxo-propionic Acid Ethylester

Refernces

• 1、 Estrada, Carl D.,Ang, Hwee Ting,Vetter, Kim-Marie,Ponich, Ashley A.,Hall, Dennis G.. "Enantioselective Desymmetrization of 2-Aryl-1,3-propanediols by Direct O-Alkylation with a Rationally Designed Chiral Hemiboronic Acid Catalyst That Mitigates Substrate Conformational Poisoning". supporting information. . Retrieved 2021/04/07.
• 2、 Green, Sebastian P.,Wheelhouse, Katherine M.,Payne, Andrew D.,Hallett, Jason P.,Miller, Philip W.,Bull, James A.. "Thermal Stability and Explosive Hazard Assessment of Diazo Compounds and Diazo Transfer Reagents". supporting information. p. 67 - 84. Retrieved 2020/01/31.