2-(3-Hexyl)phenol

Base Information

• Chemical Name: 2-(3-Hexyl)phenol
• CAS No.: 91763-74-5
• Molecular Formula: C12H18 O
• Molecular Weight: 178.2707
• DSSTox Substance ID: DTXSID50919537
• Nikkaji Number: J489.781A
• Mol file: 91763-74-5.mol

Synonyms:2-(3-Hexyl)phenol;2-(1-Ethylbutyl)phenol;91763-74-5;2-(hexan-3-yl)phenol;SCHEMBL982520;DTXSID50919537

Chemical Property of 2-(3-Hexyl)phenol

Chemical Property:

• Vapor Pressure: 0.00723mmHg at 25°C
• Boiling Point: 261.1°Cat760mmHg
• Flash Point: 127.9°C
• Density: 0.95g/cm³
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 178.135765193
• Heavy Atom Count: 13
• Complexity: 133

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(3-Hexyl)phenol

There total 8 articles about 2-(3-Hexyl)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: 52.4%

2-hexene (592-43-8) + phenol (108-95-2,27073-41-2) → 2-(1-methylpentyl)phenol (26449-33-2) + (hexan-2-yloxy)benzene (23170-95-8) + 2-(1-ethylbutyl)phenol (91763-74-5) + (1-ethyl-butyl)-phenyl ether (14789-88-9) + 2,6-Bis(1-methylpentyl)phenol (110920-08-6) + 2-(1-Ethyl-butyl)-6-(1-methyl-pentyl)-phenol (110920-09-7)

Guidance literature:

With aluminium(III) phenoxide; at 200 ℃; for 8h; Product distribution; Mechanism; different temperatures; other times; various molar ratios of reagents; also for 2-octene;

Reference yield:

→ 2-(1-ethylbutyl)phenol (91763-74-5)

Guidance literature:

With hydrogen iodide; acetic anhydride; acetic acid;

DOI:10.1021/ja01266a030

Reference yield:

1-(2-Hydroxy-phenyl)-propan-1-on (610-99-1) → 2-(1-ethylbutyl)phenol (91763-74-5)

Guidance literature:

Multi-step reaction with 4 steps

1: aq. NaOH

2: (i) Et₂O, (ii) TsOH

3: H₂ / Pd-C / ethanol

4: aq. HBr / acetic acid

With sodium hydroxide; hydrogen bromide; hydrogen; palladium on activated charcoal; In ethanol; acetic acid;

DOI:10.1039/j39670002281

upstream raw materials:

o-3-hexylanisole

2-(1-methylpentyl)phenol

2-hexene

phenol

Downstream raw materials:

2-(1-methylpentyl)phenol

3-<2-Hydroxy-3,5-dinitro-phenyl>-hexan