Ethanone, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-

Base Information

• Chemical Name: Ethanone, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-
• CAS No.: 41436-46-8
• Molecular Formula: C11H16O
• Molecular Weight: 164.247
• DSSTox Substance ID: DTXSID80194355
• Nikkaji Number: J2.135.613A
• Wikidata: Q83067118
• Mol file: 41436-46-8.mol

Synonyms:Ethanone, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-;41436-46-8;SCHEMBL4366145;2,6,6-Trimethyl-cyclohexa-1,3-dien-1-yl methyl ketone;DTXSID80194355;RECXXYXUQURUOK-UHFFFAOYSA-N;2,6,6-trimethyl-1-acetylcyclohexa-1,3-diene;1-(2,6,6-Trimethyl-1,3-cyclohexadienyl)ethanone

Chemical Property of Ethanone, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-

Chemical Property:

• Vapor Pressure: 0.0417mmHg at 25°C
• Boiling Point: 238.7°Cat760mmHg
• Flash Point: 91.9°C
• Density: 0.919g/cm³
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 164.120115130
• Heavy Atom Count: 12
• Complexity: 267

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Ethanone, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-

There total 8 articles about Ethanone, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)- 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: 25.0%

1-(2,6,6-trimethyl-1,3-cyclohexadienyl)ethanol (102676-97-1) → 2,6,6-trimethyl-cyclohexa-1,3-dien-1-yl methyl ketone (41436-46-8) + 2',3',6'-trimethylacetophenone (54200-67-8) + 3-acetyl-2,4,4-trimethyl-2,5-cyclohexadien-1-one

Guidance literature:

With manganese(IV) oxide; In dichloromethane; at 40 ℃;

DOI:10.1002/hlca.19850680517

Reference yield:

safranal (116-26-7) → 2,6,6-trimethyl-cyclohexa-1,3-dien-1-yl methyl ketone (41436-46-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 96 percent / diethyl ether / 1 h / Ambient temperature

2: 28 percent Turnov_. / MnO₂ / CH₂Cl₂ / 96 h / Ambient temperature

With manganese(IV) oxide; In diethyl ether; dichloromethane;

DOI:10.1002/hlca.19850680517

Reference yield:

(3-Brom-2,6,6-trimethylcyclohex-1-en-1-yl)-methyl-keton (58254-15-2) → 2,6,6-trimethyl-cyclohexa-1,3-dien-1-yl methyl ketone (41436-46-8)

Guidance literature:

With lithium carbonate; lithium chloride; In N,N-dimethyl-formamide;

DOI:10.1002/hlca.19750580730

upstream raw materials:

(3-Brom-2,6,6-trimethylcyclohex-1-en-1-yl)-methyl-keton

1-(2,6,6-trimethyl-1,3-cyclohexadienyl)ethanol

safranal

1-(2,6,6-trimethyl-cyclohex-1-enyl)-ethanone

Downstream raw materials:

Damascenon

9-hydroxymegastigma-3,5-dien-7-one

(+/-)-4-hydroxy-2,6,6-trimethyl-2-cyclohexenone