3-Hydroxy-3-methylhexanoic acid

Base Information

• Chemical Name: 3-Hydroxy-3-methylhexanoic acid
• CAS No.: 58888-76-9
• Molecular Formula: C7H14O3
• Molecular Weight: 146.186
• Hs Code.: 2918199090
• European Community (EC) Number: 674-946-3
• DSSTox Substance ID: DTXSID90586585
• Nikkaji Number: J1.850.502I
• Mol file: 58888-76-9.mol

Synonyms:3-hydroxy-3-methyl-hexanoic acid;3-hydroxy-3-methylhexanoic acid

Chemical Property of 3-Hydroxy-3-methylhexanoic acid

Chemical Property:

• Vapor Pressure: 0.00127mmHg at 25°C
• Refractive Index: 1.463
• Boiling Point: 265.4 °C at 760 mmHg
• PKA: 4.40±0.10(Predicted)
• Flash Point: 128.5 °C
• PSA: 57.53000
• Density: 1.072 g/cm³
• LogP: 1.01220
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly, Heated), Methanol (Slightly)
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 146.094294304
• Heavy Atom Count: 10
• Complexity: 122

Purity/Quality:

98% ^*data from raw suppliers

3-Hydroxy-3-methylhexanoicacid 96% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(C)(CC(=O)O)O
• Uses: 3-Hydroxy-3-methylhexanoic Acid is an acidic compounds of human body odor.

Technology Process of 3-Hydroxy-3-methylhexanoic acid

There total 8 articles about 3-Hydroxy-3-methylhexanoic acid 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:

C14H20O3 (776315-31-2) → 3-hydroxy-3-methyl-hexanoic acid (58888-76-9)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethyl acetate; at 20 ℃; for 1h;

DOI:10.1016/j.ejmech.2011.05.065

Reference yield:

5-Hydroxy-2-<(trimethylsilyl)oxy>-2,5-dimethyl-3-octanone (91157-69-6) → 3-hydroxy-3-methyl-hexanoic acid (58888-76-9)

Guidance literature:

With periodic acid; In methanol; at 25 ℃; for 1.5h; Yield given;

DOI:10.1021/jo00193a008

Reference yield:

2-Pentanone (107-87-9) + ethyl bromoacetate (105-36-2) → 3-hydroxy-3-methyl-hexanoic acid (58888-76-9)

Guidance literature:

With zinc; der Aethylester entsteht;

upstream raw materials:

4-methylhept-1-en-4-ol

2-Pentanone

chloroacetic acid ethyl ester

ethyl bromoacetate

Downstream raw materials:

3-methylhexanoic acid

methyl 3-hydroxy-3-methyl hexanoate

3-methyl-2-hexenoic acid

2-[1-(3-hydroxy-3-methylhexanoyloxy)-4-methyl-3-pentenyl]naphthazarin

Refernces

• 1、 Curran, Dennis P.,Scanga, Susan A.,Fenk, Christopher J.. "Reduction of Substituted Δ2-Isoxazolines. Synthesis of β-Hydroxy Acid Derivatives". . p. 3474 - 3478. Retrieved 2007/10/02.