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

Base Information

• Chemical Name: 4-(3,5-Dimethoxyphenyl)-4-oxobutyric acid
• CAS No.: 17103-70-7
• Molecular Formula: C₁₂H₁₄O₅
• Molecular Weight: 238.24
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID70567079
• Wikidata: Q82452863
• Mol file: 17103-70-7.mol

Synonyms:4-(3,5-DIMETHOXYPHENYL)-4-OXOBUTYRIC ACID;17103-70-7;4-(3,5-dimethoxyphenyl)-4-oxobutanoic acid;MFCD02261045;4-(3,5-dimethoxy-phenyl)-4-oxo-butyric acid;DTXSID70567079;AKOS010909308;4-(3,5-DIMETHOXYPHENYL)-4-OXOBUTYRICACID

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

Chemical Property:

• Vapor Pressure: 5.49E-08mmHg at 25°C
• Melting Point: 104-106 °C(Solv: benzene (71-43-2); ligroine (8032-32-4); acetic acid (64-19-7))
• Boiling Point: 425.2°C at 760 mmHg
• PKA: 4.39±0.17(Predicted)
• Flash Point: 164.3°C
• PSA: 72.83000
• Density: 1.211g/cm³
• LogP: 1.75130
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 238.08412354
• Heavy Atom Count: 17
• Complexity: 264

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 7 articles about 4-(3,5-Dimethoxyphenyl)-4-oxobutyric 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:

methyl 3,5-dimethoxybenzoate (2150-37-0) → 4-(3,5-dimethoxy-phenyl)-4-oxo-butyric acid (17103-70-7)

Guidance literature:

Multi-step reaction with 2 steps

1: Na / Heating

2: (i) NaOMe, Et₂O, (ii) /BRN= 506456/, Et₂O, (iii) aq. H₂SO₄

With sodium;

DOI:10.1002/hlca.19630460710

Reference yield:

2-(3,5-dimethoxy-benzoyl)-3-oxo-butyric acid ethyl ester (92582-46-2) → 4-(3,5-dimethoxy-phenyl)-4-oxo-butyric acid (17103-70-7)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. NH₄Cl, aq. NH₃

2: (i) NaOMe, Et₂O, (ii) /BRN= 506456/, Et₂O, (iii) aq. H₂SO₄

With ammonium hydroxide; ammonium chloride;

DOI:10.1002/hlca.19630460710

Reference yield:

3,5-dimethoxybenzoyl chloride (17213-57-9) → 4-(3,5-dimethoxy-phenyl)-4-oxo-butyric acid (17103-70-7)

Guidance literature:

Multi-step reaction with 3 steps

1: (i) Mg(OEt)2, EtOH, Et₂O, (ii) /BRN= 511839/

2: aq. NH₄Cl, aq. NH₃

3: (i) NaOMe, Et₂O, (ii) /BRN= 506456/, Et₂O, (iii) aq. H₂SO₄

With ammonium hydroxide; ammonium chloride;

DOI:10.1002/hlca.19630460710

upstream raw materials:

(3,5-dimethoxy-benzoyl)-succinic acid diethyl ester

3-(3,5-dimethoxyphenyl)-3-oxopropionic acid ethyl ester

ethyl bromoacetate

3,5-dimethoxybenzoyl chloride

Downstream raw materials:

5-(3,5-dimethoxy-phenyl)-dihydro-furan-2-one

4-(3,5-dimethoxyphenyl)butanoic acid

2,4-Dimethoxy-6-hydroxy-phenanthren