4-[2,4-Bis(1,1-dimethylpropyl)phenoxy]butyryl chloride

Base Information

• Chemical Name: 4-[2,4-Bis(1,1-dimethylpropyl)phenoxy]butyryl chloride
• CAS No.: 50772-29-7
• Molecular Formula: C20H31ClO2
• Molecular Weight: 338.918
• Hs Code.: 2918990090
• European Community (EC) Number: 256-755-3
• DSSTox Substance ID: DTXSID70198807
• Nikkaji Number: J179.153B
• Wikidata: Q83071637
• Mol file: 50772-29-7.mol

Synonyms:50772-29-7;4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyryl chloride;EINECS 256-755-3;4-(2,4-Bis(1,1-dimethylpropyl)phenoxy)butyryl chloride;4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoyl chloride;Butanoyl chloride, 4-(2,4-bis(1,1-dimethylpropyl)phenoxy)-;Butanoyl chloride, 4-[2,4-bis(1,1-dimethylpropyl)phenoxy]-;SCHEMBL7533882;DTXSID70198807;AKOS015888808;FT-0654841;A828292;W-111004;4-(2,4-Di-tert-pentylphenoxy)butanoic acid chloride;4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butanoyl chloride

Chemical Property of 4-[2,4-Bis(1,1-dimethylpropyl)phenoxy]butyryl chloride

Chemical Property:

• Vapor Pressure: 3.53E-07mmHg at 25°C
• Refractive Index: 1.49
• Boiling Point: 417.5 °C at 760 mmHg
• Flash Point: 152.3 °C
• PSA: 26.30000
• Density: 1.003 g/cm³
• LogP: 5.98620
• XLogP3: 7.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 338.2012579
• Heavy Atom Count: 23
• Complexity: 376

Purity/Quality:

99% ^*data from raw suppliers

4-[2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]BUTYRYL CHLORIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)(C)C1=CC(=C(C=C1)OCCCC(=O)Cl)C(C)(C)CC

Technology Process of 4-[2,4-Bis(1,1-dimethylpropyl)phenoxy]butyryl chloride

There total 2 articles about 4-[2,4-Bis(1,1-dimethylpropyl)phenoxy]butyryl chloride 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:

4-(2,4-di-tert-pentyl-phenoxy)-butyric acid (50772-35-5) → 4-(2,4-di-tert-pentyl-phenoxy)-butyryl chloride (50772-29-7)

Guidance literature:

With thionyl chloride;

Reference yield:

2,4-di-tert-amylphenol (120-95-6) → 4-(2,4-di-tert-pentyl-phenoxy)-butyryl chloride (50772-29-7)

Guidance literature:

Multi-step reaction with 2 steps

1: methanol. sodium methylate

2: SOCl₂

With thionyl chloride; sodium methylate;

Reference yield:

4-Chloro-3-nitroaniline (635-22-3) + 4-(2,4-di-tert-pentyl-phenoxy)-butyryl chloride (50772-29-7) → N-(4-chloro-3-nitrophenyl)-4-(2,4-di-tert-pentylphenoxy)butanamide (63134-29-2)

Guidance literature:

With sodium acetate; In acetic acid;

upstream raw materials:

4-(2,4-di-tert-pentyl-phenoxy)-butyric acid

2,4-di-tert-amylphenol

Downstream raw materials:

N-(4-chloro-3-nitrophenyl)-4-(2,4-di-tert-pentylphenoxy)butanamide

N-(5-{[4-(2,4-bis(1,1-dimethylpropyl)phenoxy)-1-oxobutyl]amino}-2-chlorophenyl)-4,4-dimethyl-3-oxovaleramide