1-(2-Methoxyphenyl)butane-1,3-dione

Base Information

• Chemical Name: 1-(2-Methoxyphenyl)butane-1,3-dione
• CAS No.: 56290-53-0
• Molecular Formula: C11H12O3
• Molecular Weight: 192.214
• DSSTox Substance ID: DTXSID00440326
• Wikidata: Q82256602
• Mol file: 56290-53-0.mol

Synonyms:1-(2-methoxyphenyl)butane-1,3-dione;56290-53-0;1-(2-Methoxyphenyl)-1,3-butanedione;1,3-Butanedione, 1-(2-methoxyphenyl)-;SCHEMBL2222069;DTXSID00440326;PJLODCSPQGTOTJ-UHFFFAOYSA-N;BBL036991;STL387808;AKOS009234019;AB90361;VS-13820;CS-0252498;EN300-60559

Chemical Property of 1-(2-Methoxyphenyl)butane-1,3-dione

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Melting Point: 37 °C
• Refractive Index: 1.509
• Boiling Point: 302.9°C at 760 mmHg
• PKA: 9.08±0.23(Predicted)
• Flash Point: 131.943°C
• PSA: 43.37000
• Density: 1.098g/cm³
• LogP: 1.85700
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 192.078644241
• Heavy Atom Count: 14
• Complexity: 223

Purity/Quality:

99.90% ^*data from raw suppliers

1-(2-methoxyphenyl)butane-1,3-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)CC(=O)C1=CC=CC=C1OC

Technology Process of 1-(2-Methoxyphenyl)butane-1,3-dione

There total 7 articles about 1-(2-Methoxyphenyl)butane-1,3-dione 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: 53.0%

2-Methoxyacetophenone (579-74-8) + ethyl acetate (141-78-6) → 1-(2-methoxyphenyl)butane-1,3-dione (56290-53-0)

Guidance literature:

With sodium hydride; at 0 - 20 ℃; for 12h;

DOI:10.1002/adsc.202100228

Reference yield: 45.0%

4-iodoanisol (529-28-2) + carbon monoxide (201230-82-2) + acetone (67-64-1) → 1-(2-methoxyphenyl)butane-1,3-dione (56290-53-0)

Guidance literature:

With bis[chloro(1,2,3-trihapto-allylbenzene)palladium(II)]; di-(1-adamantyl)-n-butylphosphine; caesium carbonate; at 60 ℃; for 36h; under 2250.23 Torr; Glovebox; Inert atmosphere; Autoclave;

DOI:10.1002/chem.201302590

Reference yield: 37.0%

2-Methoxybenzoyl chloride (21615-34-9) + acetone (67-64-1) → 1-(2-methoxyphenyl)butane-1,3-dione (56290-53-0)

Guidance literature:

With lithium diisopropyl amide; In tetrahydrofuran;

DOI:10.1016/j.tet.2007.10.027

upstream raw materials:

2-methoxybenzoic acid methyl ester

acetone

2-Methoxyacetophenone

ethyl acetate

Downstream raw materials:

(E)-1-(2-Methoxy-phenyl)-3-(4-phenyl-piperazin-1-yl)-but-2-en-1-one

(Z)-4-hydroxy-4-(2-methoxyphenyl)but-3-en-2-one

1-(2-methoxyphenyl)butane-1,3-dione dioxime

1-(2-Methoxy-phenyl)-2-(2-methyl-[1,3]dithiolan-2-yl)-ethanone