5-Hydroxy-5-methylhexan-2-one

Base Information

• Chemical Name: 5-Hydroxy-5-methylhexan-2-one
• CAS No.: 42137-04-2
• Molecular Formula: C7H14O2
• Molecular Weight: 130.187
• European Community (EC) Number: 828-750-1
• DSSTox Substance ID: DTXSID20452885
• Nikkaji Number: J725.703A
• Wikidata: Q82273764
• Mol file: 42137-04-2.mol

Synonyms:5-hydroxy-5-methylhexan-2-one;42137-04-2;2-Hexanone, 5-hydroxy-5-methyl-;5-Hydroxy-5-methyl-2-hexanone;SCHEMBL3174218;DTXSID20452885;GNNBSAPGFGNCCT-UHFFFAOYSA-N;AKOS017977847;CS-0242570;EN300-252031

Chemical Property of 5-Hydroxy-5-methylhexan-2-one

Chemical Property:

• PSA: 37.30000
• LogP: 1.12650
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 130.099379685
• Heavy Atom Count: 9
• Complexity: 106

Purity/Quality:

97% ^*data from raw suppliers

5-Hydroxy-5-methylhexan-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CCC(C)(C)O

Technology Process of 5-Hydroxy-5-methylhexan-2-one

There total 17 articles about 5-Hydroxy-5-methylhexan-2-one 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%

5-Methoxy-2-methyl-hex-5-en-2-ol → 5-hydroxy-5-methylhexan-2-one (42137-04-2)

Guidance literature:

With water;

DOI:10.1021/jo00287a001

Reference yield: 88.0%

2-Methyl-2,5-hexanediol (29044-06-2) → 5-hydroxy-5-methylhexan-2-one (42137-04-2)

Guidance literature:

With perfluoro-cis-2-n-butyl-3-n-propyloxaziridine; In various solvent(s); for 9h; Ambient temperature;

DOI:10.1016/S0040-4039(00)60884-5

Reference yield: 87.0%

5-methyl-5-hexen-2-one (3240-09-3) → 5-hydroxy-5-methylhexan-2-one (42137-04-2) + 2,5,5-trimethyl-2-hydroxytetrahydrofuran (81027-90-9)

Guidance literature:

With sulfuric acid; for 1h; Title compound not separated from byproducts;

DOI:10.1021/ja00373a025

upstream raw materials:

2-Methyl-2,5-hexanediol

methyl vinyl ketone

isopropyl alcohol

5-methyl-5-hexen-2-one

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