4-(1-Ethyl-1-methylhexyl)phenol

Base Information

• Chemical Name: 4-(1-Ethyl-1-methylhexyl)phenol
• CAS No.: 52427-13-1
• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.355
• European Community (EC) Number: 257-907-1
• UNII: YOH2D75969
• DSSTox Substance ID: DTXSID20872584
• Nikkaji Number: J295.655A
• Wikidata: Q27294627
• Mol file: 52427-13-1.mol

Synonyms:4-(1-Ethyl-1-methylhexyl)phenol;52427-13-1;Phenol, 4-(1-ethyl-1-methylhexyl)-;4-(3-methyloctan-3-yl)phenol;YOH2D75969;EINECS 257-907-1;UNII-YOH2D75969;P-33NP;DTXSID20872584;QQKQQJZGUCFUPP-UHFFFAOYSA-N;4-[1-Ethyl-1-methylhexyl]-phenol;Phenol, 4-(1-ethyl-1-methylhexyl);NS00058979;(+/-)-4-(1-ETHYL-1-METHYLHEXYL)PHENOL;3M3-Nonylphenol isomer, 4-(3-Methyl-3-octyl)phenol;4-(1-ETHYL-1-METHYLHEXYL)PHENOL, (+/-)-;4-(1-Ethyl-1-methylhexyl)phenol, analytical standard;Q27294627

Chemical Property of 4-(1-Ethyl-1-methylhexyl)phenol

Chemical Property:

• Vapor Pressure: 0.000122mmHg at 25°C
• Boiling Point: 325.3°Cat760mmHg
• PKA: 10.13±0.15(Predicted)
• Flash Point: 167.8°C
• PSA: 20.23000
• Density: 0.931g/cm³
• LogP: 4.64020
• Storage Temp.: ?20°C
• XLogP3: 5.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 220.182715385
• Heavy Atom Count: 16
• Complexity: 182

Purity/Quality:

99.9% ^*data from raw suppliers

4-(1-Ethyl-1-methylhexyl)phenol analytical standard ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 10343926
• Hazard Codes: C,N
• Statements: 63-22-34-50/53-62
• Safety Statements: 26-36/37/39-45-46-60-61

MSDS Files:

Useful:

• Canonical SMILES: CCCCCC(C)(CC)C1=CC=C(C=C1)O

Technology Process of 4-(1-Ethyl-1-methylhexyl)phenol

There total 2 articles about 4-(1-Ethyl-1-methylhexyl)phenol 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: 98.0%

O-methyl-4-(3'-methyl-3'-octyl)phenol (1190601-33-2) → 4-(1-ethyl-1-methylhexyl)-phenol (52427-13-1)

Guidance literature:

With trimethylsilyl iodide; at 105 - 114 ℃; for 0.25h; Microwave irradiation; Inert atmosphere;

DOI:10.3184/030823409X431328

Reference yield:

3-methyl-3-octanol (5340-36-3) + phenol (108-95-2,27073-41-2) → 4-(1-ethyl-1-methylhexyl)-phenol (52427-13-1)

Guidance literature:

DOI:10.1016/j.chemosphere.2007.09.049

Reference yield:

4-(1-ethyl-1-methylhexyl)-phenol (52427-13-1) + phenyl isocyanate (103-71-9) → C22H29NO2

Guidance literature:

In decane; at 170 ℃;

DOI:10.3184/030823409X431328

upstream raw materials:

3-methyl-3-octanol

phenol

O-methyl-4-(3'-methyl-3'-octyl)phenol

Refernces

• 1、 Katase, Takao,Okuda, Keiji,Kim, Yun-Seok,Eun, Heesoo,Takada, Hideshige,Uchiyama, Taketo,Saito, Hiroaki,Makino, Mitsuko,Fujimoto, Yasuo. "Estrogen equivalent concentration of 13 branched para-nonylphenols in three technical mixtures by isomer-specific determination using their synthetic standards in SIM mode with GC-MS and two new diasteromeric isomers". . p. 1961 - 1972. Retrieved 2008/09/20.