2-(Octan-3-yl)phenol

Base Information

• Chemical Name: 2-(Octan-3-yl)phenol
• CAS No.: 17404-44-3
• Molecular Formula: C14H22 O
• Molecular Weight: 206.328
• Hs Code.: 2907199090
• European Community (EC) Number: 241-426-9
• DSSTox Substance ID: DTXSID10938461
• Nikkaji Number: J287.036C
• Mol file: 17404-44-3.mol

Synonyms:2-(octan-3-yl)phenol;2-octan-3-ylphenol;17404-44-3;Phenol, 2-(1-ethylhexyl)-;o-(1-Ethylhexyl)phenol;EINECS 241-426-9;2-(1-Ethylhexyl)phenol;SCHEMBL981301;DTXSID10938461;AKOS037645202;AS-58363;D92919

Chemical Property of 2-(Octan-3-yl)phenol

Chemical Property:

• Vapor Pressure: 0.00081mmHg at 25°C
• Boiling Point: 296.5°Cat760mmHg
• Flash Point: 149.8°C
• PSA: 20.23000
• Density: 0.935g/cm³
• LogP: 4.46610
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 206.167065321
• Heavy Atom Count: 15
• Complexity: 155

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(CC)C1=CC=CC=C1O

Technology Process of 2-(Octan-3-yl)phenol

There total 10 articles about 2-(Octan-3-yl)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: 18.0%

2-chlorooctane (628-61-5) + phenol (108-95-2,27073-41-2) → 2-(1-Methylheptyl)phenol (18626-98-7) + 4-(3-octyl)phenol (3307-00-4) + 2-(3-octyl)phenol (17404-44-3) + 4-(2-octyl)phenol (1818-08-2) + (1-ethylhexyl)oxybenzene (20012-44-6) + 2-octyl phenyl ether (20012-43-5)

Guidance literature:

With aluminium(III) phenoxide; at 150 - 160 ℃; for 1h; Product distribution; Mechanism; other organic chlorides, var. temp. and time;

Reference yield:

2-octyl phenyl ether (20012-43-5) → 2-(1-Methylheptyl)phenol (18626-98-7) + p-(4-octyl)phenol (3307-01-5) + 4-(3-octyl)phenol (3307-00-4) + o-(4-octyl)phenol (37631-10-0) + 2-(3-octyl)phenol (17404-44-3) + 4-(2-octyl)phenol (1818-08-2)

Guidance literature:

With 7-phenyl-5,6,8,9-tetrahydrodibenzoxanthylium trifluoromethanesulphonate; phenol; at 160 ℃; for 48h; Product distribution;

DOI:10.1021/jo00139a025

Reference yield:

2-<1-Ethylhexen-(1)-yl>-phenol (17467-70-8) → 2-(3-octyl)phenol (17404-44-3)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol;

DOI:10.1039/j39670002281

upstream raw materials:

2-<1-Ethylhexen-(1)-yl>-phenol

2-(1-Methylheptyl)phenol

o-(4-octyl)phenol

2-octyl phenyl ether

Downstream raw materials:

2-(1-Methylheptyl)phenol

o-(4-octyl)phenol

4,6-Dinitro-2-(1-aethyl-hexyl)-phenol

Refernces

• 1、 Kozlikovskii, Ya. B.,Koshchii, V. A.,Butov, S. A.. "ALKYLATION OF PHENOL BY CHLOROALKANES IN THE PRESENCE OF ALUMINUM PHENOLATE". . p. 128 - 131. Retrieved 2007/10/02.
• 2、 Nasterova, T. N.,Roshchupkina, I. Yu.,Pimerzin, A. A.. "EQUILIBRIUM OF POSITIONAL ISOMERIZATION OF SECONDARY ALKYLBENZENES AND THEIR FUNCTIONAL DERIVATIVES". . p. 1445 - 1449. Retrieved 2007/10/02.