4-(1-Ethyl-1,4-dimethylpentyl)phenol

Base Information

• Chemical Name: 4-(1-Ethyl-1,4-dimethylpentyl)phenol
• CAS No.: 142731-63-3
• Molecular Formula: C15H24O
• Molecular Weight: 220.35000
• European Community (EC) Number: 635-391-2
• UNII: 510794F9KY
• DSSTox Substance ID: DTXSID301028876
• Nikkaji Number: J815.742A
• Wikidata: Q27260841
• Mol file: 142731-63-3.mol

Synonyms:4(3',6'-dimethyl-3'-heptyl)-phenol;4-(3',6'-dimethyl-3'-heptyl)phenol

Chemical Property of 4-(1-Ethyl-1,4-dimethylpentyl)phenol

Chemical Property:

• Boiling Point: 316.0±11.0 °C(Predicted)
• PKA: 10.13±0.15(Predicted)
• PSA: 20.23000
• Density: 0.927±0.06 g/cm3(Predicted)
• LogP: 4.49610
• Storage Temp.: −20°C
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 220.182715385
• Heavy Atom Count: 16
• Complexity: 192

Purity/Quality:

99.9% ^*data from raw suppliers

4-(3’,6’-Dimethyl-3’-heptyl)phenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC(C)(CCC(C)C)C1=CC=C(C=C1)O
• Uses: A metabolite of 4-t-nonylphenol

Technology Process of 4-(1-Ethyl-1,4-dimethylpentyl)phenol

There total 5 articles about 4-(1-Ethyl-1,4-dimethylpentyl)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:

1-(3',6'-dimethyl-3-heptyl)-4-methoxybenzene (625110-19-2) → 4-(1-ethyl-1,4-dimethylpentyl)phenol (142731-63-3)

Guidance literature:

With boron tribromide; In dichloromethane; at 0 ℃; for 1.5h;

DOI:10.1002/1521-3765(20011119)7:22<4790::AID-CHEM4790>3.0.CO;2-L

Reference yield:

3,6-dimethylheptane-3-ol (1573-28-0) + phenol (108-95-2,27073-41-2) → 4-(1-ethyl-1,4-dimethylpentyl)phenol (142731-63-3)

Guidance literature:

With boron trifluoride diethyl etherate; In Petroleum ether; at 50 ℃; for 0.25h;

DOI:10.1002/jlcr.641

Reference yield:

3,6-dimethylheptane-3-ol (1573-28-0) → 4-(1-ethyl-1,4-dimethylpentyl)phenol (142731-63-3)

Guidance literature:

Multi-step reaction with 3 steps

1: aq. HBr / 1 h / Heating

2: 90.6 mg / AlCl₃ / hexane / 20 °C

3: 70.2 mg / BBr₃ / CH₂Cl₂ / 1.5 h / 0 °C

With aluminium trichloride; hydrogen bromide; boron tribromide; In hexane; dichloromethane; 2: Friedel-Crafts alkylation;

DOI:10.1002/1521-3765(20011119)7:22<4790::AID-CHEM4790>3.0.CO;2-L

upstream raw materials:

1-(3',6'-dimethyl-3-heptyl)-4-methoxybenzene

3,6-dimethylheptane-3-ol

phenol

3-bromo-3,6-dimethyl heptane

Downstream raw materials:

nonylphenol NP₁₁₂