2-Hexylphenol

Base Information

• Chemical Name: 2-Hexylphenol
• CAS No.: 3226-32-2
• Molecular Formula: C12H18 O
• Molecular Weight: 178.274
• Hs Code.: 2907199090
• DSSTox Substance ID: DTXSID00186010
• Nikkaji Number: J141.388K
• Wikidata: Q83057194
• Mol file: 3226-32-2.mol

Synonyms:2-Hexylphenol;Phenol, 2-hexyl-;o-Hexylphenol;PHENOL, o-HEXYL-;hexylphenol;3226-32-2;BRN 1943750;4-06-00-03414 (Beilstein Handbook Reference);2-n-Hexylphenol;SCHEMBL184662;DTXSID00186010;LS-104682

Chemical Property of 2-Hexylphenol

Chemical Property:

• Vapor Pressure: 0.00414mmHg at 25°C
• Melting Point: 37.99°C (estimate)
• Refractive Index: 1.5085 (estimate)
• Boiling Point: 270.4°Cat760mmHg
• Flash Point: 139.9°C
• PSA: 20.23000
• Density: 0.954g/cm³
• LogP: 3.51500
• Water Solubility.: 40mg/L(25 oC)
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 178.135765193
• Heavy Atom Count: 13
• Complexity: 122

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC1=CC=CC=C1O

Technology Process of 2-Hexylphenol

There total 13 articles about 2-Hexylphenol 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: 99.0%

3-hexyl-bicyclo[3.1.0]hex-3-en-2-one → 2-hexylphenol (3226-32-2)

Guidance literature:

In chloroform; Irradiation;

DOI:10.1021/ol016506j

Reference yield: 80.0%

2-Hexyliden-cyclohexanon (16429-07-5) → 2-hexylphenol (3226-32-2)

Guidance literature:

With 1-hexene; palladium on activated carbon; lithium tert-butoxide; In toluene; at 160 ℃; for 24h; Sealed tube; Inert atmosphere;

DOI:10.1002/anie.202010845

Reference yield: 80.0%

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) + hexanal (66-25-1) → 2-hexylphenol (3226-32-2)

Guidance literature:

With 1-hexene; palladium on activated carbon; hydrogen; lithium tert-butoxide; In toluene; at 160 ℃; for 24h; Sealed tube;

DOI:10.1002/anie.202010845

upstream raw materials:

2-n-hexyl-1-methoxybenzene

hexanal

phenol

cyclohexanone

Downstream raw materials:

2-hexylhydroquinone

acetic acid 2-hexyl-6-iodo-4-[(triisopropylsilanyl)-ethynyl]-phenyl ester

carbonic acid tert-butyl ester 2-hexyl-6-iodo-4-[(triisopropylsilanyl)-ethynyl]-phenyl ester

C₄₆H₅₄O₆

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、 Anderson, Sally,Taylor, Peter N.,Verschoor, Geraldine L. B.. "Benzofuran Trimers for Organic Electroluminescence". . p. 518 - 527. Retrieved 2007/10/03.