Phenol, 2-octyl-

Base Information

• Chemical Name: Phenol, 2-octyl-
• CAS No.: 949-13-3
• Molecular Formula: C14H22 O
• Molecular Weight: 206.328
• European Community (EC) Number: 213-437-9
• DSSTox Substance ID: DTXSID3061344
• Nikkaji Number: J127.128H
• Wikidata: Q81989420
• Mol file: 949-13-3.mol

Synonyms:Phenol, 2-octyl-;2-OCTYLPHENOL;o-Octylphenol;949-13-3;Phenol, o-octyl-;2-n-Octylphenol;67554-50-1;EINECS 213-437-9;BRN 1951485;o-octyl-Phenol;EINECS 266-717-8;4-06-00-03472 (Beilstein Handbook Reference);Phenol, octyl;SCHEMBL18808;DTXSID3061344;STL453721;LS-105014

Chemical Property of Phenol, 2-octyl-

Chemical Property:

• Melting Point: 18-18.5 °C
• Refractive Index: 1.6324 (estimate)
• Boiling Point: 304.8°Cat760mmHg
• PKA: 10.43±0.30(Predicted)
• Flash Point: 165.5°C
• PSA: 20.23000
• Density: 0.939g/cm³
• LogP: 4.29520
• Water Solubility.: 2.857mg/L(25 oC)
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 7
• Exact Mass: 206.167065321
• Heavy Atom Count: 15
• Complexity: 144

Purity/Quality:

98%Min ^*data from raw suppliers

O-OCTYLPHENOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCC1=CC=CC=C1O

Technology Process of Phenol, 2-octyl-

There total 12 articles about Phenol, 2-octyl- 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: 31.0%

1-<2-(methoxymethyleneoxy)phenyl>octane (217187-77-4) → 2-octylphenol (949-13-3)

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; at 60 ℃; for 6h;

DOI:10.1021/jm980303s

Reference yield:

Octanal (124-13-0) + phenol (108-95-2,27073-41-2) → 1,1-bis(4-hydroxyphenyl)octane (1233-26-7) + 2-octylphenol (949-13-3) + p-Octylphenol (1806-26-4) + 1-(2-hydroxyphenyl)-1-(4-hydroxyphenyl)octane + 1,1-bis(2-hydroxyphenyl)octane

Guidance literature:

With Al³⁺-exchanged montmorillonite; at 100 ℃; for 48h; Product distribution; Mechanism; other aldehydes and ketones; also AlCl₃;

DOI:10.1246/cl.1996.59

Reference yield:

Octanal (124-13-0) + phenol (108-95-2,27073-41-2) → 1,1-bis(4-hydroxyphenyl)octane (1233-26-7) + 2-octylphenol (949-13-3) + p-Octylphenol (1806-26-4) + 1-(2-hydroxyphenyl)-1-(4-hydroxyphenyl)octane

Guidance literature:

With Al⁽³⁺⁾-montmorillonite; at 100 ℃; for 48h; Yield given. Further byproducts given. Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1039/a701744h

upstream raw materials:

1-(4-hydroxyphenyl)octanone

1-ethyl-1-methylpentyl chloride

phenol

Octanal

Downstream raw materials:

2-Octyl-4,6-dinitrophenol

2-Hydroxy-3-octyl-benzoesaeure, '3-Octyl-salicylsaeure'

(2-octyl-phenoxy)-acetic acid

Refernces

• 1、 Kalgutkar, Amit S.,Kozak, Kevin R.,Crews, Brenda C.,Hochgesang Jr., G. Phillip,Marnett, Lawrence J.. "Covalent modification of cyclooxygenase-2 (COX-2) by 2-acetoxyphenyl alkyl sulfides, a new class of selective COX-2 inactivators". . p. 4800 - 4818. Retrieved 2007/10/03.
• 2、 Tateiwa, Jun-Ichi,Hayama, Ei,Nishimura, Takahiro,Uemura, Sakae. "Al3+-exchanged montmorillonite as an effective solid catalyst for selective synthesis of alkylphenols and bisphenols". . p. 59 - 60. Retrieved 2007/10/03.