2-Methyl-4-tert-octylphenol

Base Information

• Chemical Name: 2-Methyl-4-tert-octylphenol
• CAS No.: 2219-84-3
• Deprecated CAS: 29315-95-5
• Molecular Formula: C15H24O
• Molecular Weight: 220.355
• Hs Code.: 2907199090
• European Community (EC) Number: 218-735-2
• NSC Number: 66444
• UNII: 2X7WG8GU66
• DSSTox Substance ID: DTXSID9062273
• Nikkaji Number: J299.177B
• Wikidata: Q81989951
• Mol file: 2219-84-3.mol

Synonyms:2-Methyl-4-tert-octylphenol;2219-84-3;4-tert-Octyl-o-cresol;Phenol, 2-methyl-4-(1,1,3,3-tetramethylbutyl)-;4-tert-Octyl-o-cresol (kent to verify);2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenol;4-(1,1,3,3-Tetramethylbutyl)-o-cresol;o-Cresol, 4-(1,1,3,3-tetramethylbutyl)-;2X7WG8GU66;EINECS 218-735-2;NSC 66444;NSC-66444;2-Methyl-4-(1,1,3,3-tetramethylbutyl)phenol;NSC66444;UNII-2X7WG8GU66;SCHEMBL9355691;DTXSID9062273;o-Cresol,1,3,3-tetramethylbutyl)-;2-METHYL-4-TERT.-OCTYLPHENOL;AKOS024323046;4-(1,3,3-Tetramethylbutyl)-o-cresol;2-methyl-4-(1,1,3,3-tetramethylbutyl)-phenol;2-Methyl-4-(1,1,3,3-tetramethylbutyl)phenol #

Chemical Property of 2-Methyl-4-tert-octylphenol

Chemical Property:

• Vapor Pressure: 0.000475mmHg at 25°C
• Refractive Index: 1.501
• Boiling Point: 304.8 ºC at 760 mmHg
• PKA: 10.54±0.20(Predicted)
• Flash Point: 141.8 ºC
• PSA: 20.23000
• Density: 0.93 g/cm³
• LogP: 4.41440
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 220.182715385
• Heavy Atom Count: 16
• Complexity: 224

Purity/Quality:

99% ^*data from raw suppliers

2-METHYL-4-TERT.-OCTYLPHENOL Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)O

Technology Process of 2-Methyl-4-tert-octylphenol

There total 9 articles about 2-Methyl-4-tert-octylphenol 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: 56.0%

2,4,4-trimethyl-1-pentene (107-39-1) + ortho-cresol (95-48-7,77504-84-8) → 2-methyl-4-t-octylphenol (2219-84-3)

Guidance literature:

With aluminium trichloride; 1.) 30 min, room temp. 2.) 30 min, 50 deg C;

Reference yield:

(1,1,3,3-tetramethyl-butyl)-o-tolyl ether (859186-18-8) → 2-methyl-4-t-octylphenol (2219-84-3)

Guidance literature:

With hydrogenchloride; at 0 ℃; Versetzen mit ZnCl₂ und anschliessendes Erhitzen auf 200grad;

DOI:10.1021/ja01352a037

Reference yield:

2,4,4-trimethyl-1-pentene (107-39-1) → 2-methyl-4-t-octylphenol (2219-84-3)

Guidance literature:

Multi-step reaction with 2 steps

1: concentrated sulfuric acid / <0

2: HCl / 0 °C / Versetzen mit ZnCl₂ und anschliessendes Erhitzen auf 200grad

With hydrogenchloride; sulfuric acid;

DOI:10.1021/ja01352a037

upstream raw materials:

2-chloro-2,4,4-trimethylpentane

potassium o-cresolate

(1,1,3,3-tetramethyl-butyl)-o-tolyl ether

2,4,4-trimethyl-1-pentene

Downstream raw materials:

4-Hydroxy-1-(1,1,3,3-tetramethyl-butyl)-3,5-bis-[2-hydroxy-3-methyl-5-(1,1,3,3-tetramethyl-butyl)-benzyl]-benzol

1-(2-chloro-ethoxy)-2-[2-methyl-4-(1,1,3,3-tetramethyl-butyl)-phenoxy]-ethane

Refernces