Cyclohexanone, 3-hydroxy-3,5,5-trimethyl-

Base Information

• Chemical Name: Cyclohexanone, 3-hydroxy-3,5,5-trimethyl-
• CAS No.: 89768-14-9
• Molecular Formula: C9H16O2
• Molecular Weight: 156.225
• DSSTox Substance ID: DTXSID90452039
• Nikkaji Number: J293.105B
• Mol file: 89768-14-9.mol

Synonyms:89768-14-9;3-hydroxy-3,5,5-trimethylcyclohexanone;Cyclohexanone, 3-hydroxy-3,5,5-trimethyl-;3-hydroxy-3,5,5-trimethylcyclohexan-1-one;DTXSID90452039;AKOS015907423;3,3,5-Trimethyl-5-hydroxycyclohexanone

Chemical Property of Cyclohexanone, 3-hydroxy-3,5,5-trimethyl-

Chemical Property:

• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 156.115029749
• Heavy Atom Count: 11
• Complexity: 184

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(CC(=O)CC(C1)(C)O)C

Technology Process of Cyclohexanone, 3-hydroxy-3,5,5-trimethyl-

There total 4 articles about Cyclohexanone, 3-hydroxy-3,5,5-trimethyl- 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: 95.0%

isophorone oxide (10276-21-8) → 3-hydroxy-3,5,5-trimethylcyclohexanone (89768-14-9)

Guidance literature:

With 1,3-dimethyl-2-(2-hydroxy-1-naphthyl)benzimidazoline; In dichloromethane; for 1h; Solvent; Inert atmosphere; Irradiation;

DOI:10.1016/j.tet.2015.06.071

Reference yield: 41.0%

isophorone oxide (10276-21-8) → 3,5,5-Trimethylcyclohex-2-en-1-one (78-59-1) + 3-hydroxy-3,5,5-trimethylcyclohexanone (89768-14-9)

Guidance literature:

With formic acid; triethylamine; palladium diacetate; 1,2-bis-(diphenylphosphino)ethane; In tetrahydrofuran; Heating;

Reference yield: 6.0%

isophorone oxide (10276-21-8) → 3-hydroxy-3,5,5-trimethylcyclohexanone (89768-14-9) + 1,5,5-Trimethyl-1,3-cyclohexandiol (116235-87-1)

Guidance literature:

With diethyl malonate; In N,N-dimethyl-formamide; 4.0 F/mol, Pb-cathode, Et₄NOTs;

DOI:10.1021/jo00292a032

upstream raw materials:

isophorone oxide