Methyl 4,4,4-trimethoxybutanoate

Base Information

• Chemical Name: Methyl 4,4,4-trimethoxybutanoate
• CAS No.: 71235-00-2
• Molecular Formula: C8H16O5
• Molecular Weight: 192.21000
• DSSTox Substance ID: DTXSID90541290
• Wikidata: Q82417625
• Mol file: 71235-00-2.mol

Synonyms:Methyl 4,4,4-trimethoxybutanoate;71235-00-2;4,4,4-Trimethoxybutanoic Acid Methyl Ester;Butanoic acid, 4,4,4-trimethoxy-, methyl ester;starbld0025373;DTXSID90541290;AKOS030255326;CS-0260321;EN300-7492471

Chemical Property of Methyl 4,4,4-trimethoxybutanoate

Chemical Property:

• Melting Point: 88-89 °C
• Boiling Point: 64-65 °C(Press: 1 Torr)
• PSA: 53.99000
• Density: 1.084 g/cm3(Temp: 25 °C)
• LogP: 0.53260
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), DMSO (Sparingly), Methanol (Slightly)
• XLogP3: 0
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 192.09977361
• Heavy Atom Count: 13
• Complexity: 144

Purity/Quality:

99% ^*data from raw suppliers

4,4,4-TrimethoxybutanoicAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CCC(OC)(OC)OC
• Uses: 4,4,4-Trimethoxybutanoic Acid Methyl Ester is an substituent in the synthesis of Methyl Prednisolone (M325934).

Technology Process of Methyl 4,4,4-trimethoxybutanoate

There total 6 articles about Methyl 4,4,4-trimethoxybutanoate 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%

methanol (67-56-1) + methyl 3-(methoxycarbonyl)propioimidate hydrochloride (52070-12-9) → methyl 4,4,4-trimethoxy butanoate (71235-00-2)

Guidance literature:

for 26h; Ambient temperature;

DOI:10.1021/jm00112a023

Reference yield:

3-cyano-propionic acid methyl ester (4107-62-4) → methyl 4,4,4-trimethoxy butanoate (71235-00-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 97 percent / HCl(g) / diethyl ether / 24 h / 0 °C

2: 90 percent / 26 h / Ambient temperature

With hydrogenchloride; In diethyl ether;

DOI:10.1021/jm00112a023

Reference yield:

3-cyano-propionimidic acid methyl ester; hydrochloride (39547-14-3) → methyl 4,4,4-trimethoxy butanoate (71235-00-2)

Guidance literature:

Multi-step reaction with 2 steps

1: water

With water;

DOI:10.1021/ja01169a014

upstream raw materials:

methanol

3-cyano-propionic acid methyl ester

methyl 3-(methoxycarbonyl)propioimidate hydrochloride

4,4,4-trimethoxybutyronitrile

Refernces