4-[(2,6-Diethylphenyl)amino]-4-oxo-2-butenoic acid

Base Information

• Chemical Name: 4-[(2,6-Diethylphenyl)amino]-4-oxo-2-butenoic acid
• CAS No.: 306935-77-3
• Molecular Formula: C₁₄H₁₇NO₃
• Molecular Weight: 247.294
• DSSTox Substance ID: DTXSID301226723
• Mol file: 306935-77-3.mol

Synonyms:Maybridge3_005901;DTXSID301226723;FT-0616508;4-[(2,6-Diethylphenyl)amino]-4-oxo-2-butenoic acid

Chemical Property of 4-[(2,6-Diethylphenyl)amino]-4-oxo-2-butenoic acid

Chemical Property:

• Vapor Pressure: 4.09E-09mmHg at 25°C
• Boiling Point: 456.2°Cat760mmHg
• PKA: 3.47±0.10(Predicted)
• Flash Point: 229.7°C
• PSA: 66.40000
• Density: 1.18g/cm³
• LogP: 2.46370
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 247.12084340
• Heavy Atom Count: 18
• Complexity: 313

Purity/Quality:

98%min ^*data from raw suppliers

4-(2,6-DIETHYLANILINO)-4-OXOBUT-2-ENOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=C(C(=CC=C1)CC)NC(=O)C=CC(=O)O

Technology Process of 4-[(2,6-Diethylphenyl)amino]-4-oxo-2-butenoic acid

There total 1 articles about 4-[(2,6-Diethylphenyl)amino]-4-oxo-2-butenoic 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:

maleic anhydride (108-31-6) + 2,6-diethylaniline (579-66-8) → C14H17NO3 (306935-77-3)

Guidance literature:

In diethyl ether;

DOI:10.1039/c4ob01052c

Reference yield:

C14H17NO3 (306935-77-3) → C30H27NO4

Guidance literature:

Multi-step reaction with 2 steps

1: acetic anhydride; sodium acetate / 90 °C

2: 120 h / 110 °C

With sodium acetate; acetic anhydride; 2: |Diels-Alder Cycloaddition;

DOI:10.1039/c4ob01052c

upstream raw materials:

maleic anhydride

2,6-diethylaniline

Refernces