2-Isopropyl-6-propylphenol (Propofol Impurity O)

Base Information

• Chemical Name: 2-Isopropyl-6-propylphenol (Propofol Impurity O)
• CAS No.: 74663-48-2
• Molecular Formula: C12H18O
• Molecular Weight: 178.274
• Hs Code.: 2907199090
• European Community (EC) Number: 853-348-8
• UNII: 35A3U7I116
• DSSTox Substance ID: DTXSID30225643
• Nikkaji Number: J86.601F
• Wikidata: Q27256458
• ChEMBL ID: CHEMBL29991
• Mol file: 74663-48-2.mol

Synonyms:2-(Propan-2-yl)-6-propylphenol;

Chemical Property of 2-Isopropyl-6-propylphenol (Propofol Impurity O)

Chemical Property:

• Vapor Pressure: 0.0107mmHg at 25°C
• Refractive Index: 1.515
• Boiling Point: 254.537 °C at 760 mmHg
• PKA: 11.00±0.10(Predicted)
• Flash Point: 115.315 °C
• PSA: 20.23000
• Density: 0.952 g/cm³
• LogP: 3.46810
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: Chloroform, Methanol (Slightly)
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 178.135765193
• Heavy Atom Count: 13
• Complexity: 142

Purity/Quality:

99% ^*data from raw suppliers

2-Isopropyl-6-propylphenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC1=C(C(=CC=C1)C(C)C)O
• Uses: Propofol impurity O 2-Isopropyl-6-propylphenol (Propofol EP Impurity O).

Technology Process of 2-Isopropyl-6-propylphenol (Propofol Impurity O)

There total 10 articles about 2-Isopropyl-6-propylphenol (Propofol Impurity O) 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: 95.0%

2-allyl-6-isopropylphenol (3354-56-1) → 2-(1-methylethyl)-6-propylphenol (74663-48-2)

Guidance literature:

With hydrogen; In ethanol; at 25 ℃; under 760 Torr;

DOI:10.1021/jo01310a012

Reference yield: 84.0%

2-isopropyl-6-(prop-1-enyl)phenol (1510867-00-1) → 2-(1-methylethyl)-6-propylphenol (74663-48-2)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In methanol; for 16h;

DOI:10.1021/op400300t

Reference yield:

propan-1-ol (71-23-8) + phenol (108-95-2,27073-41-2) → 4-n-Propylphenol (645-56-7) + 5-propylphenol (644-35-9) + propoxybenzene (622-85-5) + 2,6-di-n-propylphenol (6626-32-0) + 2-(1-methylethyl)-6-propylphenol (74663-48-2) + n-Propyl 2-n-propylphenyl ether (74663-45-9)

Guidance literature:

aluminum oxide; at 250 ℃; Product distribution; Mechanism; other temperatures, other catalysts;

DOI:10.1021/jo01310a012

upstream raw materials:

propan-1-ol

propoxybenzene

2-allyl-6-isopropylphenol

phenol

Downstream raw materials:

allyl 2-isopropyl-6-n-propylphenyl ether

2-isopropyl-4-allyl-6-n-propylphenol

2-isopropyl-4,6-di-n-propylphenol

Refernces

• 1、 -. "GABAA Receptor allosteric enhancement compounds and their preparation and use". Paragraph 0085-0086; 0092-0093. . Retrieved 2020/03/17.
• 2、 Klemm, LeRoy H.,Taylor, Dennis R.. "Alumina-Catalyzed Reactions of Hydroxyarenes and Hydroaromatic Ketones. 9. Reaction of Phenol with 1-Propanol". . p. 4320 - 4326. Retrieved 2007/10/02.