4-Oxo-4-(2,4,5-trimethoxyphenyl)butanoic acid

Base Information

• Chemical Name: 4-Oxo-4-(2,4,5-trimethoxyphenyl)butanoic acid
• CAS No.: 31914-19-9
• Molecular Formula: C13H16O6
• Molecular Weight: 268.26
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID90356902
• Wikidata: Q82136539
• ChEMBL ID: CHEMBL1606016
• Mol file: 31914-19-9.mol

Synonyms:4-oxo-4-(2,4,5-trimethoxyphenyl)butanoic acid;31914-19-9;4-(2,4,5-TRIMETHOXYPHENYL)-4-OXOBUTYRIC ACID;MFCD00552969;CBKinase1_000039;CBKinase1_012439;Cambridge id 5175563;TimTec1_006580;Oprea1_097890;Oprea1_324077;CBDivE_005117;4-Oxo-4-(2,4,5-trimethoxy-phenyl)-butyric acid;MLS000553672;CHEMBL1606016;DTXSID90356902;CHEMBRDG-BB 5175563;HMS1552L02;HMS2532A03;STK055291;AKOS000538658;BS-36761;SMR000171329;CS-0302532;EU-0000565;4-oxo-4-(2,4,5-trimethoxyphenyl)butanoicacid;EN300-235915;AB00074920-01;F0349-4092;4-(2,4,5-trimethoxyphenyl)-4-oxobutyric acid, AldrichCPR

Chemical Property of 4-Oxo-4-(2,4,5-trimethoxyphenyl)butanoic acid

Chemical Property:

• Vapor Pressure: 9.35E-10mmHg at 25°C
• Boiling Point: 473.1°C at 760 mmHg
• PKA: 4.39±0.17(Predicted)
• Flash Point: 179.7°C
• PSA: 82.06000
• Density: 1.215g/cm³
• LogP: 1.75990
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 268.09468823
• Heavy Atom Count: 19
• Complexity: 316

Purity/Quality:

98% ^*data from raw suppliers

4-(2,4,5-trimethoxyphenyl)-4-oxobutyricacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=CC(=C(C=C1C(=O)CCC(=O)O)OC)OC

Technology Process of 4-Oxo-4-(2,4,5-trimethoxyphenyl)butanoic acid

There total 3 articles about 4-Oxo-4-(2,4,5-trimethoxyphenyl)butanoic 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:

succinic acid anhydride (108-30-5) + 1,2,4-trimethoxy-benzene (135-77-3) → 4-(2',4',5'-trimethoxyphenyl)-4-oxobutanoic acid (31914-19-9)

Guidance literature:

With carbon disulfide; aluminium trichloride;

Reference yield:

succinic acid anhydride (108-30-5) + aluminium trichloride (7446-70-0) + 1,2,4-trimethoxy-benzene (135-77-3) → 4-(2',4',5'-trimethoxyphenyl)-4-oxobutanoic acid (31914-19-9)

Guidance literature:

Reference yield:

→ 4-(2',4',5'-trimethoxyphenyl)-4-oxobutanoic acid (31914-19-9)

Guidance literature:

2,3-Dichlor-4-<2,4,5-trimethoxy-phenyl>-Δ^2,3-crotonlacton (X), Zinkpulver, EtOH, aq. AcOH, Δ;

upstream raw materials:

succinic acid anhydride

1,2,4-trimethoxy-benzene

aluminium trichloride

Downstream raw materials:

3-(2,4,5-Trihydroxybenzoyl)propionsaeure

2'-hydroxy-4',5'-dimethoxy-3-benzoyl-propionic acid

8-hydroxy-2-methoxynaphthalene-1,4-dione

6-(2,4,5-trimethoxy-phenyl)-4,5-dihydro-2H-pyridazin-3-one