Ethyl 3-hydroxy-3-methylhexanoate

Base Information

• Chemical Name: Ethyl 3-hydroxy-3-methylhexanoate
• CAS No.: 24420-88-0
• Molecular Formula: C9H18O3
• Molecular Weight: 174.23700
• DSSTox Substance ID: DTXSID10433103
• Mol file: 24420-88-0.mol

Synonyms:Ethyl 3-hydroxy-3-methylhexanoate;24420-88-0;ethyl 3-hydroxy-3-methylcaproate;Hexanoic acid, 3-hydroxy-3-methyl-, ethyl ester;SCHEMBL7250728;DTXSID10433103;CFWSCTDNFJINDO-UHFFFAOYSA-N;AKOS011682500

Chemical Property of Ethyl 3-hydroxy-3-methylhexanoate

Chemical Property:

• PSA: 46.53000
• LogP: 1.49070
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 174.125594432
• Heavy Atom Count: 12
• Complexity: 145

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(C)(CC(=O)OCC)O

Technology Process of Ethyl 3-hydroxy-3-methylhexanoate

There total 6 articles about Ethyl 3-hydroxy-3-methylhexanoate 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: 89.0%

2-Pentanone (107-87-9) + chloroacetic acid ethyl ester (105-39-5) → Ethyl 3-hydroxy-3-methylhexanoate (24420-88-0)

Guidance literature:

With tris(2,2'-bipyridine)nickel(II) tetrafluoroborate; tetrabutylammomium bromide; zinc dibromide; In N,N-dimethyl-formamide; Ambient temperature; electrolysis (carbon fiber cathode, zinc rod anode);

DOI:10.1021/jo00006a012

Reference yield:

2-Pentanone (107-87-9) + ethyl bromoacetate (105-36-2) + zinc (7440-66-6) → Ethyl 3-hydroxy-3-methylhexanoate (24420-88-0)

Guidance literature:

With hydrogenchloride; chloro-trimethyl-silane; In Isopropyl acetate;

Reference yield:

1-ethoxy-1-(trimethylsiloxy)ethene (18295-66-4) + 2-Pentanone (107-87-9) → Ethyl 3-hydroxy-3-methylhexanoate (24420-88-0)

Guidance literature:

titanium tetrachloride; In dichloromethane; at -78 ℃; Yield given;

DOI:10.1055/s-1997-716

upstream raw materials:

ethanol

acetic acid

2-Pentanone

bromoacetic acid

Downstream raw materials:

ethyl 3-methylhex-2-enoate

3-methyl-hex-3-enoic acid ethyl ester