2-Heptylphenol

Base Information

• Chemical Name: 2-Heptylphenol
• CAS No.: 5284-22-0
• Molecular Formula: C13H20O
• Molecular Weight: 192.301
• DSSTox Substance ID: DTXSID001031515
• Nikkaji Number: J141.391K
• Wikidata: Q82927709
• Mol file: 5284-22-0.mol

Synonyms:2-Heptylphenol;Phenol, heptyl-;HEPTYLPHENOL;5284-22-0;o-Heptylphenol;o-n-Heptylphenol;26997-02-4;Phenol, o-heptyl-;Phenol, 2-heptyl-;BRN 2253374;n-heptylphenol;2-heptyl-phenol;SCHEMBL184173;DTXSID001031515;AKOS015917620;LS-104671;FT-0656339;4-06-00-03453 (Beilstein Handbook Reference);A818769;A903646

Chemical Property of 2-Heptylphenol

Chemical Property:

• Vapor Pressure: 3.28E-07mmHg at 25°C
• Melting Point: 24°C (estimate)
• Refractive Index: 1.5200 (estimate)
• Boiling Point: 287.8°Cat760mmHg
• Flash Point: 153°C
• PSA: 20.23000
• Density: 0.946g/cm³
• LogP: 3.90510
• Water Solubility.: 11.76mg/L(25 oC)
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 192.151415257
• Heavy Atom Count: 14
• Complexity: 133

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC1=CC=CC=C1O

Technology Process of 2-Heptylphenol

There total 17 articles about 2-Heptylphenol 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-heptyl-1-methoxybenzene (104941-42-6) → ortho-heptylphenol (5284-22-0)

Guidance literature:

With boron tribromide; In dichloromethane; at 20 ℃;

DOI:10.1016/j.bmc.2013.10.051

Reference yield: 80.0%

n-heptan1ol (111-70-6) + phenol (108-95-2,27073-41-2) → ortho-heptylphenol (5284-22-0)

Guidance literature:

With palladium on activated carbon; lithium tert-butoxide; In toluene; at 160 ℃; for 24h; Sealed tube; Inert atmosphere;

DOI:10.1002/anie.202010845

Reference yield: 63.0%

n-heptan1ol (111-70-6) + cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → ortho-heptylphenol (5284-22-0)

Guidance literature:

With palladium 10% on activated carbon; lithium tert-butoxide; In toluene; at 160 ℃; for 24h; Microwave irradiation; Sealed tube;

DOI:10.1039/c9cc09347h

upstream raw materials:

2-(1-hydroxyheptyl)phenyl benzyl ether

hept-3-ene

phenol

hept-2-ene

Downstream raw materials:

1-Brom-3-(2-n-heptylphenoxy)-propan

ethyl 2-(4-bromo-2-heptylphenoxy) acetate

2-heptyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

2-Hydroxy-3-heptyl-benzoesaeure, '3-Heptyl-salicylsaeure'

Refernces

• 1、 Zeng, Huiying,Yu, Jianjin,Li, Chao-Jun. "Palladium-catalyzed aerobic synthesis of: Ortho -substituted phenols from cyclohexanones and primary alcohols". supporting information. p. 1239 - 1242. Retrieved 2020/02/04.
• 2、 Weiser, Patrick T.,Chang, Ching-Yi,McDonnell, Donald P.,Hanson, Robert N.. "4,4′-Unsymmetrically substituted 3,3′-biphenyl alpha helical proteomimetics as potential coactivator binding inhibitors". . p. 917 - 926. Retrieved 2014/01/23.