5-(3,4-Dimethoxyphenyl)-5-oxovaleric acid

Base Information

• Chemical Name: 5-(3,4-Dimethoxyphenyl)-5-oxovaleric acid
• CAS No.: 4378-55-6
• Molecular Formula: C13H16O5
• Molecular Weight: 252.267
• Hs Code.: 2918990090
• European Community (EC) Number: 675-323-9
• DSSTox Substance ID: DTXSID00374339
• Wikidata: Q82162886
• Mol file: 4378-55-6.mol

Synonyms:5-(3,4-Dimethoxyphenyl)-5-oxovaleric acid;4378-55-6;5-(3,4-dimethoxyphenyl)-5-oxopentanoic acid;SCHEMBL5850889;DTXSID00374339;VCPFAIMGNLXMPO-UHFFFAOYSA-N;MFCD00094346;AKOS009164122;5-(3,4-Dimethoxyphenyl)-5-oxovalericacid;CS-0234126;FT-0650419;5-(3,4-Dimethoxyphenyl)-5-ketopentanoic acid;EN300-138842;Z361415422

Chemical Property of 5-(3,4-Dimethoxyphenyl)-5-oxovaleric acid

Chemical Property:

• Vapor Pressure: 5.94E-09mmHg at 25°C
• Melting Point: 145-146°C
• Boiling Point: 451.8°C at 760 mmHg
• Flash Point: 172.1°C
• PSA: 72.83000
• Density: 1.183g/cm³
• LogP: 2.14140
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 252.09977361
• Heavy Atom Count: 18
• Complexity: 289

Purity/Quality:

98%min ^*data from raw suppliers

5-(3,4-Dimethoxyphenyl)-5-oxovalericacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C(=O)CCCC(=O)O)OC

Technology Process of 5-(3,4-Dimethoxyphenyl)-5-oxovaleric acid

There total 6 articles about 5-(3,4-Dimethoxyphenyl)-5-oxovaleric acid 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: 92.0%

glutaric anhydride, (108-55-4) + 1,2-dimethoxybenzene (91-16-7) → 5-(3,4-dimethoxy-phenyl)-5-oxo-pentanoic acid (4378-55-6)

Guidance literature:

With aluminum (III) chloride; In dichloromethane; at 0 - 20 ℃; for 12h;

DOI:10.1016/j.bmcl.2016.11.040

Reference yield:

1,2-dimethoxybenzene (91-16-7) + 5,5'-oxybis(5-oxopentanoic acid) (53715-97-2) → 5-(3,4-dimethoxy-phenyl)-5-oxo-pentanoic acid (4378-55-6)

Guidance literature:

With hydrogenchloride; aluminium chloride; In ethyl acetate; nitrobenzene;

Reference yield:

1,2-dimethoxybenzene (91-16-7) → 5-(3,4-dimethoxy-phenyl)-5-oxo-pentanoic acid (4378-55-6)

Guidance literature:

Multi-step reaction with 2 steps

1: polyphosphoric acid

With PPA;

DOI:10.1021/jo01097a609

upstream raw materials:

glutaric anhydride,

1,2-dimethoxybenzene

5-(3,4-dimethoxy-phenyl)-5-oxo-valeric acid ethyl ester

5-ethoxy-5-oxopentanoic acid

Downstream raw materials:

5-(3,4-dimethoxyphenyl)pentanoic acid

5-(3,4-dimethoxy-phenyl)-5-oxo-valeric acid ethyl ester

5-hydroxy-5-(3,4-dimethoxyphenyl)valeric acid δ lactone

5-(3,4-dimethoxy-phenyl)-5-oxo-pentanoic acid methyl ester

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