3-Hydroxypropyl alpha-methyl-4-(2-methylpropyl)benzeneacetate

Base Information

• Chemical Name: 3-Hydroxypropyl alpha-methyl-4-(2-methylpropyl)benzeneacetate
• CAS No.: 126962-41-2
• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.365
• DSSTox Substance ID: DTXSID601195084
• Mol file: 126962-41-2.mol

Synonyms:SCHEMBL13291867;DTXSID601195084;3-Hydroxypropyl alpha-methyl-4-(2-methylpropyl)benzeneacetate;126962-41-2

Chemical Property of 3-Hydroxypropyl alpha-methyl-4-(2-methylpropyl)benzeneacetate

Chemical Property:

• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 264.17254462
• Heavy Atom Count: 19
• Complexity: 255

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 3-Hydroxypropyl alpha-methyl-4-(2-methylpropyl)benzeneacetate

There total 2 articles about 3-Hydroxypropyl alpha-methyl-4-(2-methylpropyl)benzeneacetate 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: 90.0%

ibuprofen (15687-27-1,58560-75-1) + trimethyleneglycol (504-63-2) → 3-hydroxypropyl 2-(4-isobutylphenyl)propanoate (126962-41-2)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In tetrahydrofuran; dichloromethane; at 0 - 25 ℃;

DOI:10.1016/j.jorganchem.2018.02.049

Reference yield:

ibuprofen (15687-27-1,58560-75-1) + 1-bromo-3-propanol (627-18-9) → 3-hydroxypropyl 2-(4-isobutylphenyl)propanoate (126962-41-2)

Guidance literature:

ibuprofen; With caesium carbonate; In N,N-dimethyl-formamide; at 0 ℃; Inert atmosphere;

1-bromo-3-propanol; In N,N-dimethyl-formamide; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1016/j.ejps.2013.02.007

Reference yield: 86.0%

3-hydroxypropyl 2-(4-isobutylphenyl)propanoate (126962-41-2) + diphenyltin(IV) dichloride (1135-99-5) → ((diphenylstannanediyl)bis(oxy))bis(propane-3,1-diyl) bis(2-(4-isobutylphenyl)propanoate)

Guidance literature:

With triethylamine; In toluene; at 110 ℃; for 8h;

DOI:10.1016/j.jorganchem.2018.02.049

upstream raw materials:

ibuprofen

1-bromo-3-propanol

trimethyleneglycol

Downstream raw materials:

C₂₂H₂₇NO₄