Ethyl 3,5-dimethylbenzoylformate

Base Information

• Chemical Name: Ethyl 3,5-dimethylbenzoylformate
• CAS No.: 100117-62-2
• Molecular Formula: C12H14O3
• Molecular Weight: 206.241
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID40374510
• Nikkaji Number: J2.307.994A
• Wikidata: Q82163130
• Mol file: 100117-62-2.mol

Synonyms:Ethyl 3,5-dimethylbenzoylformate;100117-62-2;ethyl 2-(3,5-dimethylphenyl)-2-oxoacetate;Ethyl3,5-dimethylbenzoylformate;DTXSID40374510;MFCD01311166;AKOS016016960;CS-0335774;ethyl 3,5-dimethylbenzoylformate, AldrichCPR;(3,5-dimethylphenyl)oxoacetic acid ethyl ester;A897596;J-000047;2-Oxo-2-(3,5-dimethylphenyl)acetic acid ethyl ester

Chemical Property of Ethyl 3,5-dimethylbenzoylformate

Chemical Property:

• Vapor Pressure: 0.000273mmHg at 25°C
• Boiling Point: 322.8°C at 760 mmHg
• Flash Point: 145.4°C
• PSA: 43.37000
• Density: 1.085g/cm³
• LogP: 2.04920
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 206.094294304
• Heavy Atom Count: 15
• Complexity: 237

Purity/Quality:

98%min ^*data from raw suppliers

(3,5-Dimethylphenyl)oxoaceticacidethylester ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 3,5-dimethylbenzoylformate

There total 4 articles about Ethyl 3,5-dimethylbenzoylformate 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:

5-bromo-1,3-xylene (556-96-7) + oxalic acid diethyl ester (95-92-1) → (3,5-dimethylphenyl)-oxo-acetic acid ethyl ester (100117-62-2)

Guidance literature:

5-bromo-1,3-xylene; With magnesium; In tetrahydrofuran;

oxalic acid diethyl ester; In tetrahydrofuran;

DOI:10.1039/b810858g

Reference yield:

3,5-dimethyphenylmagnesium bromide (34696-73-6) + oxalic acid diethyl ester (95-92-1) → (3,5-dimethylphenyl)-oxo-acetic acid ethyl ester (100117-62-2)

Guidance literature:

In tetrahydrofuran; at -78 ℃; for 1h; Schlenk technique; Inert atmosphere;

DOI:10.1002/anie.201307245

Reference yield:

3,5-dimethylbenzoyl chloride (6613-44-1) → (3,5-dimethylphenyl)-oxo-acetic acid ethyl ester (100117-62-2)

Guidance literature:

Multi-step reaction with 2 steps

2: anschliessend Behandeln mit H₂O

DOI:10.1021/jo01091a037

upstream raw materials:

hydrogenchloride

(3,5-dimethyl-phenyl)-glyoxylonitrile

3,5-dimethylbenzoyl chloride

5-bromo-1,3-xylene

Downstream raw materials:

C₁₀H₉ClO₂

hydroxy-(3,5-dimethylphenyl)-acetic acid ethyl ester

cyclohexyl-(3,5-dimethyl-phenyl)-hydroxy-acetic acid

Refernces

• 1、 Feng, Chao,Feng, Daming,Loh, Teck-Peng. "Rhodium(iii)-catalyzed C-H allylation of electron-deficient alkenes with allyl acetates". supporting information. p. 342 - 345. Retrieved 2015/01/09.
• 2、 Jia, Yi-Xia,Hillgren, J. Mikael,Watson, Emma L.,Marsden, Stephen P.,Kuendig, E. Peter. "Chiral N-heterocyclic carbene ligands for asymmetric catalytic oxindole synthesis". supporting information; scheme or table. p. 4040 - 4042. Retrieved 2009/03/11.