Methyl 4-(4-hydroxybutyl)benzoate

Base Information

• Chemical Name: Methyl 4-(4-hydroxybutyl)benzoate
• CAS No.: 123910-88-3
• Molecular Formula: C12H16O3
• Molecular Weight: 208.257
• European Community (EC) Number: 812-504-5
• Mol file: 123910-88-3.mol

Synonyms:123910-88-3;methyl 4-(4-hydroxybutyl)benzoate;4-(4-hydroxybutyl)benzoic acid methyl ester;methyl 4-(4-hydroxybut-1-yl)benzoate;Benzoic acid, 4-(4-hydroxybutyl)-, methyl ester;methyl4-(4-hydroxybutyl)benzoate;SCHEMBL1628660;KVKWRSNRAXOBFC-UHFFFAOYSA-N;BDBM558421;YEA91088;MFCD12547324;AKOS025149151;AM85520;US11365192, Example 46-5;AS-53547;CS-0456828;4-(4-hydroxy-butyl)-benzoic Acid Methyl Ester;P16651

Chemical Property of Methyl 4-(4-hydroxybutyl)benzoate

Chemical Property:

• Boiling Point: 343.6±35.0 °C(Predicted)
• PKA: 15.12±0.10(Predicted)
• PSA: 46.53000
• Density: 1.092±0.06 g/cm3(Predicted)
• LogP: 1.78820
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly)
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 208.109944368
• Heavy Atom Count: 15
• Complexity: 183

Purity/Quality:

99% ^*data from raw suppliers

4-(4-Hydroxybutyl)benzoicAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)CCCCO
• Uses: 4-(4-Hydroxybutyl)benzoic Acid Methyl Ester is a benzoic acid derivative used in the preparation of yrrolo[2,3-d]pyrimidine-based antitumor agents as well as other biologically active compounds.

Technology Process of Methyl 4-(4-hydroxybutyl)benzoate

There total 11 articles about Methyl 4-(4-hydroxybutyl)benzoate 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: 100.0%

4-(4-hydroxybut-1-ynyl)benzoic acid methyl ester (123910-86-1) → methyl 4-(4-hydroxybut-1-yl)benzoate (123910-88-3)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; for 12h; under 2585.7 Torr;

DOI:10.1021/jo00297a044

Reference yield: 92.0%

4-(4-carbomethoxyphenyl)butanal (106200-41-3) → methyl 4-(4-hydroxybut-1-yl)benzoate (123910-88-3)

Guidance literature:

With magnesium(II) perchlorate; In methanol; acetonitrile; at 20 ℃; for 3h;

DOI:10.1055/s-2007-1000863

Reference yield: 75.8%

4-methoxycarbonylphenyl bromide (619-42-1) + copper(I) iodide (7681-65-4) + 3-Butyn-1-ol (927-74-2) → methyl 4-(4-hydroxybut-1-yl)benzoate (123910-88-3)

Guidance literature:

With triphenylphosphine; palladium(II) chloride; In water; diethylamine;

upstream raw materials:

4-(4-hydroxybut-1-ynyl)benzoic acid methyl ester

methyl 4-pent-4-enylbenzoate

4-methoxycarbonylphenyl bromide

copper(I) iodide

Downstream raw materials:

4-(4-carbomethoxyphenyl)butanal

methyl 4-<(4-methylsulfonyloxy)butyl>benzoate

methyl 4-(4-acetoxybutyl)benzoate

4-[4-(methoxycarbonyl)phenyl]butanoic acid