3-(3,5-Ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal

Base Information

• Chemical Name: 3-(3,5-Ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal
• CAS No.: 56189-68-5
• Molecular Formula: C19H30O2
• Molecular Weight: 290.44
• DSSTox Substance ID: DTXSID501017435
• Nikkaji Number: J1.694.776H
• Wikidata: Q27075891
• ChEMBL ID: CHEMBL1256746
• Mol file: 56189-68-5.mol

Synonyms:CGP 13501;CGP-13501;CGP13501

Chemical Property of 3-(3,5-Ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal

Chemical Property:

• Vapor Pressure: 3.23E-05mmHg at 25°C
• Refractive Index: 1.499
• Boiling Point: 344.8°Cat760mmHg
• Flash Point: 146.8°C
• PSA: 37.30000
• Density: 0.965g/cm³
• LogP: 4.75480
• Storage Temp.: Desiccate at +4°C
• Solubility.: DMSO: 24 mg/mL, soluble
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 290.224580195
• Heavy Atom Count: 21
• Complexity: 333

Purity/Quality:

98%Min ^*data from raw suppliers

CGP 13501 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC(C)(C)C=O
• Uses: CGP 13501 is a positive allosteric modulator at GABAB?receptors.

Technology Process of 3-(3,5-Ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal

There total 3 articles about 3-(3,5-Ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal 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:

2,6-di-tert-butyl-4-methoxymethylene-phenol (87-97-8) + isobutyraldehyde (78-84-2) → 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-2,2-dimethyl-propionaldehyde (56189-68-5)

Guidance literature:

With potassium hydroxide; In methanol; at 65 ℃; for 3h;

DOI:10.1071/CH06164

Reference yield:

2,6-di-tert-butylphenol (128-39-2) → 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-2,2-dimethyl-propionaldehyde (56189-68-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 95 percent / KOH

2: potassium hydroxide / methanol / 3 h / 65 °C

With potassium hydroxide; In methanol;

DOI:10.1071/CH06164

Reference yield:

→ 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-2,2-dimethyl-propionaldehyde (56189-68-5)

Guidance literature:

upstream raw materials:

2,6-di-tert-butyl-4-methoxymethylene-phenol

isobutyraldehyde

2,6-di-tert-butylphenol

Downstream raw materials:

3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-propanol

3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-propylamine

Acrylic acid 3-(3,5-di-tert-butyl-4-hydroxy-phenyl)-2,2-dimethyl-propyl ester

2,6-Di-tert-butyl-4-(2,2-dimethyl-3-trimethylsilanyloxy-propyl)-phenol