5-(3-Methoxyphenyl)cyclohexane-1,3-dione

Base Information

• Chemical Name: 5-(3-Methoxyphenyl)cyclohexane-1,3-dione
• CAS No.: 27462-91-5
• Molecular Formula: C13H14 O3
• Molecular Weight: 218.252
• DSSTox Substance ID: DTXSID40407014
• Wikidata: Q82212218
• Mol file: 27462-91-5.mol

Synonyms:5-(3-methoxyphenyl)cyclohexane-1,3-dione;27462-91-5;1,3-Cyclohexanedione, 5-(3-methoxyphenyl)-;5-(3-methoxyphenyl)-1,3-Cyclohexanedione;SCHEMBL14941711;DTXSID40407014;MFCD06660538;AKOS000117902;AS-42070;FT-0683983;EN300-12926;A876927;5-(3-methoxyphenyl)cyclohexane-1,3-dione, AldrichCPR;Z85937185

Chemical Property of 5-(3-Methoxyphenyl)cyclohexane-1,3-dione

Chemical Property:

• Vapor Pressure: 2.54E-06mmHg at 25°C
• Melting Point: 127-132 °C
• Refractive Index: 1.542
• Boiling Point: 391°Cat760mmHg
• PKA: 4.95±0.20(Predicted)
• Flash Point: 175.8°C
• PSA: 43.37000
• Density: 1.163g/cm³
• LogP: 2.10090
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 218.094294304
• Heavy Atom Count: 16
• Complexity: 269

Purity/Quality:

97% ^*data from raw suppliers

5-(3-Methoxyphenyl)cyclohexane-1,3-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=CC(=C1)C2CC(=O)CC(=O)C2

Technology Process of 5-(3-Methoxyphenyl)cyclohexane-1,3-dione

There total 2 articles about 5-(3-Methoxyphenyl)cyclohexane-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: 91.0%

(E)-4-(3-methoxyphenyl)but-3-en-2-one (20766-31-8,30625-53-7) + sodium ethanolate (141-52-6) → 5-(3-Methoxy-phenyl)-cyclohexane-1,3-dione (27462-91-5)

Guidance literature:

(E)-4-(3-methoxyphenyl)but-3-en-2-one; sodium ethanolate; With diethyl malonate; In ethanol; at 25 - 60 ℃; Reflux;

With sodium hydroxide; In ethanol; at 80 ℃; for 2h;

With hydrogenchloride; In ethanol; water; for 1h; pH=2; Reflux;

DOI:10.1021/jm401939g

Reference yield:

3-methoxy-benzaldehyde (591-31-1) → 5-(3-Methoxy-phenyl)-cyclohexane-1,3-dione (27462-91-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydroxide / water / 20 °C

2.1: diethyl malonate / ethanol / 25 - 60 °C / Reflux

2.2: 2 h / 80 °C

2.3: 1 h / pH 2 / Reflux

With diethyl malonate; sodium hydroxide; In ethanol; water;

DOI:10.1021/jm401939g

Reference yield: 78.0%

5-(3-Methoxy-phenyl)-cyclohexane-1,3-dione (27462-91-5) + 5-fluoro-2-aminobenzenethiol (33264-82-3) → 7-fluoro-1,2-dihydro-2-(3-methoxyphenyl)-4(3H,10H)-phenothiazinone

Guidance literature:

In dimethyl sulfoxide; for 0.75h; Heating;

DOI:10.1021/jm970266p

upstream raw materials:

(E)-4-(3-methoxyphenyl)but-3-en-2-one

sodium ethanolate

3-methoxy-benzaldehyde

Downstream raw materials:

2-acetyl-5-(3-methoxyphenyl)cyclohexane-1,3-dione

5-(3-methoxyphenyl)-2-(1-((2-methoxyphenyl)amino)ethylidene)cyclohexane-1,3-dione

5-(3-hydroxyphenyl)-2-(1-(o-tolylamino)ethylidene)cyclohexane-1,3-dione

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