3,5,5-Trimethylcyclohexane-1,2-dione

Base Information

• Chemical Name: 3,5,5-Trimethylcyclohexane-1,2-dione
• CAS No.: 57696-89-6
• Molecular Formula: C9H14O2
• Molecular Weight: 154.209
• Hs Code.: 38220090
• European Community (EC) Number: 640-099-3
• DSSTox Substance ID: DTXSID10863466
• Nikkaji Number: J429.351G
• ChEMBL ID: CHEMBL191800
• Mol file: 57696-89-6.mol

Synonyms:3,5,5-trimethylcyclohexane-1,2-dione;57696-89-6;3,5,5-Trimethyl-1,2-cyclohexanedione;1,2-Cyclohexanedione, 3,5,5-trimethyl-;CHEMBL191800;SCHEMBL4599771;BDBM22773;DTXSID10863466;CHEBI:180437;AM1088;MFCD02684972;AKOS006228295;AC-8779;CS-W016270;DS-4380;3 5 5-Trimethylcyclohexane-1 2-dione;1,2-ciclohexanodiona, 3,5,5-trimetil-;FT-0614413;D71203;Q-100663

Chemical Property of 3,5,5-Trimethylcyclohexane-1,2-dione

Chemical Property:

• Appearance/Colour: white crystallien powder
• Vapor Pressure: 0.155mmHg at 25°C
• Melting Point: 89-92℃
• Refractive Index: 1.444
• Boiling Point: 214.6 °C at 760 mmHg
• Flash Point: 77.1 °C
• PSA: 34.14000
• Density: 0.976 g/cm³
• LogP: 1.58070
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 154.099379685
• Heavy Atom Count: 11
• Complexity: 204

Purity/Quality:

99% ^*data from raw suppliers

3,5,5-TRIMETHYL-1,2-CYCLOHEXANEDIONE Aldrich ^*data from reagent suppliers

Safty Information:

• Statements: 36/38
• Safety Statements: 36-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC(CC(=O)C1=O)(C)C
• Uses: 3,5,5-Trimethyl-1,2-cyclohexanedione is used in preparation of Tetrahydro-carbazolone analogs as hepatitis C inhibitors.

Technology Process of 3,5,5-Trimethylcyclohexane-1,2-dione

There total 22 articles about 3,5,5-Trimethylcyclohexane-1,2-dione 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:

isophorone oxide (10276-21-8) → 3,5,5-Trimethyl-1,2-cyclohexanedione (57696-89-6) + (+/-)-1,4,4-trimethyl-2-oxo-cyclopentanecarbaldehyde (10275-88-4)

Guidance literature:

With ZSM-5 zeolite; In toluene; at 80 ℃; Autoclave;

DOI:10.1016/j.molcata.2009.11.009

Reference yield:

isophorone oxide → 2,4,4-trimethylcyclopentan-1-one (4694-12-6) + 3,5,5-Trimethyl-1,2-cyclohexanedione (57696-89-6)

Guidance literature:

With boron trifluoride diethyl etherate; In benzene; at 20 ℃; for 0.166667h;

DOI:10.1002/(sici)1099-0690(200005)2000:10<1905::aid-ejoc1905>3.0.co;2-o

Reference yield:

isophorone oxide → 3,5,5-Trimethyl-1,2-cyclohexanedione (57696-89-6) + (+/-)-1,4,4-trimethyl-2-oxo-cyclopentanecarbaldehyde (10275-88-4)

Guidance literature:

With boron trifluoride diethyl etherate; In benzene; at 20 ℃; for 0.166667h;

DOI:10.1002/(sici)1099-0690(200005)2000:10<1905::aid-ejoc1905>3.0.co;2-o

upstream raw materials:

isophorone oxide

trifluoroborane diethyl ether

benzene

3,5,5-Trimethylcyclohex-2-en-1-one

Downstream raw materials:

2,4,4-trimethylcyclopentan-1-one

3,5,5-Trimethylcyclohex-2-en-1-one

3,5,5-trimethyl-2-<(dimethylthiocarbamoyl)oxy>-2-cyclohexen-1-one

Refernces

• 1、 Elings, Jacob A.,Lempers, Hans E. B.,Sheldon, Roger A.. "Solid-acid catalysed rearrangement of cyclic α,β-epoxy ketones". . p. 1905 - 1911. Retrieved 2007/10/03.