4-Hydroxy-3-methylcyclohexanone

Base Information

• Chemical Name: 4-Hydroxy-3-methylcyclohexanone
• CAS No.: 89897-04-1
• Molecular Formula: C₇H₁₂O₂
• Molecular Weight: 128.171
• Hs Code.: 2914400090
• DSSTox Substance ID: DTXSID50555959
• Mol file: 89897-04-1.mol

Synonyms:4-Hydroxy-3-methylcyclohexanone;89897-04-1;4-hydroxy-3-methylcyclohexan-1-one;4-hydroxy-3-methyl-cyclohexanone;SCHEMBL1188958;DTXSID50555959;MFCD22494951;AKOS015999940;AB87473;SB84363;AM806654;AS-61958;CS-0313107;Y10041;A860990

Chemical Property of 4-Hydroxy-3-methylcyclohexanone

Chemical Property:

• PSA: 37.30000
• LogP: 0.73640
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 128.083729621
• Heavy Atom Count: 9
• Complexity: 120

Purity/Quality:

98% ^*data from raw suppliers

4-Hydroxy-3-methylcyclohexanone 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC(=O)CCC1O

Technology Process of 4-Hydroxy-3-methylcyclohexanone

There total 15 articles about 4-Hydroxy-3-methylcyclohexanone 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: 99.0%

(1S,2R)-4,4-ethylenedioxy-2-methylcyclohexanol (122090-89-5) → (3R,4S)-4-hydroxy-3-methylcyclohexanone (122090-90-8,89897-04-1)

Guidance literature:

With Amberlite IR-120; In water; for 3h; Heating;

DOI:10.1016/S0040-4020(01)86136-6

Reference yield: 97.0%

cis-7-methyl-1,4-dioxa-spiro[4.5]decan-8-ol → cis-4-hydroxy-3-methyl-cyclohexanone (89897-04-1)

Guidance literature:

With hydrogenchloride; In acetone; at 20 ℃; for 16h;

Reference yield: 92.0%

7-methyl-1,4-dioxa-spiro[4.5]decan-8-one (702-69-2) → 4-hydroxy-3-methylcyclohexan-1-one (89897-04-1)

Guidance literature:

7-methyl-1,4-dioxa-spiro[4.5]decan-8-one; With sodium tetrahydroborate; In methanol; at 0 ℃; for 0.5h;

With toluene-4-sulfonic acid; In acetone; at 0 - 20 ℃; for 6h;

DOI:10.1016/j.tetlet.2019.03.037

upstream raw materials:

(1S,2R)-4,4-ethylenedioxy-2-methylcyclohexanol

ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate

(1S,2S)-4,4-ethylenedioxy-2-hydroxymethylcyclohexanol

(1R,2S)-5,5-(Ethylendioxy)-2-hydroxycyclohexancarbonsaeure-ethylester

Downstream raw materials:

3-((6R,7R,8S)-8-Hydroxy-6,7-dimethyl-1,4-dioxa-spiro[4.5]dec-6-yl)-propionic acid

(1'R,2'R,3'R)-3-(6',6'-ethylenedioxy-3'-hydroxy-1',2'-dimethylcyclohexane)propanoic acid

Refernces

• 1、 -. "PYRAZOLE DERIVATIVES AS BROMODOMAIN INHIBITORS". . . Retrieved 2018/09/21.
• 2、 -. "NOVEL TETRAHYDROISOQUINOLINE DERIVATIVE". Page/Page column 33. . Retrieved 2010/12/29.