Benzoic acid, 4-methoxy-3-(3-methyl-1-oxo-2-butenyl)-, methyl ester

Base Information

Chemical Name:Benzoic acid, 4-methoxy-3-(3-methyl-1-oxo-2-butenyl)-, methyl ester
CAS No.:246247-82-5
Molecular Formula:C14H16O4
Molecular Weight:248.279
Hs Code.:
DSSTox Substance ID:DTXSID20432288
Nikkaji Number:J1.558.733D
Mol file:246247-82-5.mol

Synonyms:246247-82-5;Benzoic acid, 4-methoxy-3-(3-methyl-1-oxo-2-butenyl)-, methyl ester;SCHEMBL8367758;DTXSID20432288

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Chemical Property of Benzoic acid, 4-methoxy-3-(3-methyl-1-oxo-2-butenyl)-, methyl ester

Chemical Property:

XLogP3:2.9
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:248.10485899
Heavy Atom Count:18
Complexity:342

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:CC(=CC(=O)C1=C(C=CC(=C1)C(=O)OC)OC)C

Technology Process of Benzoic acid, 4-methoxy-3-(3-methyl-1-oxo-2-butenyl)-, methyl ester

There total 3 articles about Benzoic acid, 4-methoxy-3-(3-methyl-1-oxo-2-butenyl)-, methyl ester 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: 90.0%

: 882809-90-7
1-(2-methoxy-5-carboxymethylphenyl)-3-hydroxy-3-methyl-1-butanone

: 246247-82-5
methyl 4-methoxy-3-(3-methyl-2-butenoyl)benzoate

Guidance literature:: With thionyl chloride; triethylamine; In dichloromethane; at 0 ℃; for 2h;
DOI:10.1055/s-2005-921933

Reference yield:

: 882809-86-1
1-(2-methoxy-5-carboxymethylphenyl)-1-trimethylsilyloxyethylene

: 246247-82-5
methyl 4-methoxy-3-(3-methyl-2-butenoyl)benzoate

Guidance literature:: Multi-step reaction with 2 steps

1: 69 percent / TiCl₄ / CH₂Cl₂ / 0.25 h

2: 90 percent / SOCl₂; Et₃N / CH₂Cl₂ / 2 h / 0 °C

With thionyl chloride; titanium tetrachloride; triethylamine; In dichloromethane; 1: Mukaiyama aldol reaction;
DOI:10.1055/s-2005-921933

Reference yield:

: 103986-82-9
3-acetyl-4-methoxybenzoic acid methyl ester

: 246247-82-5
methyl 4-methoxy-3-(3-methyl-2-butenoyl)benzoate

Guidance literature:: Multi-step reaction with 3 steps

1: 92 percent / Et₃N; NaI / acetonitrile / 35 - 40 °C

2: 69 percent / TiCl₄ / CH₂Cl₂ / 0.25 h

3: 90 percent / SOCl₂; Et₃N / CH₂Cl₂ / 2 h / 0 °C

With thionyl chloride; titanium tetrachloride; triethylamine; sodium iodide; In dichloromethane; acetonitrile; 2: Mukaiyama aldol reaction;
DOI:10.1055/s-2005-921933