7-Ethoxy-4-methylcoumarin

Base Information

• Chemical Name: 7-Ethoxy-4-methylcoumarin
• CAS No.: 87-05-8
• Molecular Formula: C12H12O3
• Molecular Weight: 204.225
• Hs Code.: 29322090
• European Community (EC) Number: 201-721-5
• NSC Number: 60561
• UNII: ZLV1S0NNZH
• DSSTox Substance ID: DTXSID3058953
• Nikkaji Number: J192.643H
• Wikidata: Q27295711
• Metabolomics Workbench ID: 46828
• ChEMBL ID: CHEMBL1982193
• Mol file: 87-05-8.mol

Synonyms:4-methyl-7-ethoxycoumarin;7-ethoxy-4-methyl-2H-1-benzopyran-2-one;7-Ethoxy-4-methylcoumarin

Chemical Property of 7-Ethoxy-4-methylcoumarin

Chemical Property:

• Vapor Pressure: 4.12E-05mmHg at 25°C
• Melting Point: 113-114 °C
• Refractive Index: 1.548
• Boiling Point: 351.4 °C at 760 mmHg
• Flash Point: 146.2 °C
• PSA: 39.44000
• Density: 1.163 g/cm³
• LogP: 2.50010
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: DMF: soluble
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 204.078644241
• Heavy Atom Count: 15
• Complexity: 283

Purity/Quality:

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

7-Ethoxy-4-methylcoumarin ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC1=CC2=C(C=C1)C(=CC(=O)O2)C
• Uses: 7-Ethoxy-4-methylcoumarin was an analyte in a study of the structural characterization and retention time simulation of allergenic fragrances. 7-Ethoxy-4-methylcoumarin may be used in the assay of 4-chlormethyl-7-ethoxycoumarin O-deethylase activity.

Technology Process of 7-Ethoxy-4-methylcoumarin

There total 12 articles about 7-Ethoxy-4-methylcoumarin 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: 99.0%

O-ethyl resorcinol (621-34-1) + Methyl acetoacetate (4525-25-1) → 4-methyl-7-ethoxycoumarin (87-05-8)

Guidance literature:

With boron trifluoride; at 60 ℃; for 0.333333h;

Reference yield: 92.0%

O-ethyl resorcinol (621-34-1) + ethyl acetoacetate (141-97-9) → 4-methyl-7-ethoxycoumarin (87-05-8)

Guidance literature:

With silica gel; for 0.0333333h; Microwave irradiation;

DOI:10.1080/00397910903419860

Reference yield: 85.0%

7-hydroxy-4-methyl-chromen-2-one (90-33-5,79566-13-5) + ethyl iodide (75-03-6) → 4-methyl-7-ethoxycoumarin (87-05-8)

Guidance literature:

With potassium carbonate; In acetone; for 18h; Reflux;

DOI:10.1080/00397911.2020.1807571

upstream raw materials:

7-hydroxy-4-methyl-chromen-2-one

O-ethyl resorcinol

ethyl acetoacetate

potasan

Downstream raw materials:

3-(4-Ethoxy-2-hydroxy-phenyl)-buttersaeurehydrazid

7-Ethoxy-4-methyl-3-[(methyl-phenyl-amino)-methyl]-chromen-2-one

7-Ethoxy-3-[(ethyl-phenyl-amino)-methyl]-4-methyl-chromen-2-one

3-[(Diphenylamino)-methyl]-7-ethoxy-4-methyl-chromen-2-one

Refernces

• 1、 Ngoc Toan, Vu,Dinh Thanh, Nguyen. "Synthesis of 6- and 7-alkoxy-4-methylcoumarins from corresponding hydroxy coumarins and their conversion into 6- and 7-alkoxy-4-formylcoumarin derivatives". supporting information. p. 3603 - 3615. Retrieved 2020/08/21.
• 2、 Aziz-Ur-Rehman,Ilyas, Tehseen,Abbasi, Muhammad Athar,Nafeesa, Khadija,Khaliq, Shaista,Rubab, Kaniz,Hussain, Ghulam,Khurshid, Shazia,Ahmad, Irshad. "Synthesis, spectral characterization and α-chymotrypsin activity of 7-O-substituted derivatives of 7-hydroxy-4-methyl-1-benzopyran-2-one". . p. 326 - 330. Retrieved 2014/06/09.