2,6,6-Trimethylcyclohex-2-en-1-one

Base Information

• Chemical Name: 2,6,6-Trimethylcyclohex-2-en-1-one
• CAS No.: 20013-73-4
• Molecular Formula: C9H14O
• Molecular Weight: 138.21
• Hs Code.: 2914299000
• European Community (EC) Number: 243-465-7
• UNII: 077U78EJL5
• DSSTox Substance ID: DTXSID10173830
• Nikkaji Number: J2.284E
• Wikidata: Q27236270
• Mol file: 20013-73-4.mol

Synonyms:2,6,6-Trimethyl-2-cyclohexen-1-one;2,6,6-Trimethylcyclohex-2-en-1-one;20013-73-4;2,6,6-trimethyl-2-cyclohexenone;2-Cyclohexen-1-one, 2,6,6-trimethyl-;EINECS 243-465-7;UNII-077U78EJL5;077U78EJL5;SCHEMBL2996151;DTXSID10173830;2,6,6- Trimethyl-2-cyclohexenon;BCP25842;AKOS040767336;2,6,6-trimethyl-cyclohex-2-en-1-one;2,2,6-TRIMETHYLCYCLOHEX-5-ENONE;Q27236270;2,6,6-Trimethyl-1-Cyclohex-2-Enone

Chemical Property of 2,6,6-Trimethylcyclohex-2-en-1-one

Chemical Property:

• Vapor Pressure: 0.389mmHg at 25°C
• Boiling Point: 196.9°Cat760mmHg
• Flash Point: 75.7°C
• PSA: 17.07000
• Density: 0.905g/cm³
• LogP: 2.32180
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 138.104465066
• Heavy Atom Count: 10
• Complexity: 187

Purity/Quality:

99% ^*data from raw suppliers

2,6,6-Trimethyl-2-cyclohexen-1-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CCCC(C1=O)(C)C
• Uses: 2,6,6-Trimethyl-2-cyclohexen-1-one is a derivative of Cyclohexanone (C987980), an intermediate in the synthesis of CCNU, an effective antitumor agent.

Technology Process of 2,6,6-Trimethylcyclohex-2-en-1-one

There total 16 articles about 2,6,6-Trimethylcyclohex-2-en-1-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: 81.0%

→ Damascenon (23726-93-4) + 2,6,6-trimethylcyclohex-2-en-1-one (20013-73-4)

Guidance literature:

Reference yield: 74.0%

→ 2,6,6-trimethylcyclohex-2-en-1-one (20013-73-4)

Guidance literature:

Reference yield: 40.0%

(1-Isopropylidene-2-methyl-pent-4-enyloxy)-methyl-diphenyl-silane (91413-25-1) → 2,6,6-trimethylcyclohex-2-en-1-one (20013-73-4) + (+/-)-4-acetoxy-2,6,6-trimethyl-2-cyclohexenone (107536-93-6) + 2,2,6-Trimethyl-cyclohex-3-enone (107536-92-5)

Guidance literature:

With palladium diacetate; In acetonitrile; for 24h; Yield given. Yields of byproduct given; Ambient temperature;

DOI:10.1016/S0040-4039(00)84492-5

upstream raw materials:

2-bromo-2,6,6-trimethylcyclohexanone

2-chloro-2,6,6-trimethylcyclohexanone

2-ethyl-2-methoxy-3,3-dimethyl-3,4-dihydro-2H-pyran

ethyl isopropyl ketone

Downstream raw materials:

formaldehyd

1-ethoxyethynyl-2,6,6-trimethyl-cyclohex-2-enol

(Z)-2,6,6-Trimethyl-1-<3-(tetrahydro-2-pyranyloxy)-2-propen-1-yl>-2-cyclohexen-1-ol

1-(3,3-Diethoxy-1-propin-1-yl)-2,6,6-trimethyl-2-cyclohexen-1-ol