Ethanone, 1-[(1R,2R)-2,6,6-trimethyl-3-cyclohexen-1-yl]-, rel-

Base Information

• Chemical Name: Ethanone, 1-[(1R,2R)-2,6,6-trimethyl-3-cyclohexen-1-yl]-, rel-
• CAS No.: 41436-48-0
• Molecular Formula: C₁₁H₁₈O
• Molecular Weight: 166.263
• DSSTox Substance ID: DTXSID00885834
• Nikkaji Number: J415.502E
• Wikidata: Q82864530
• Mol file: 41436-48-0.mol

Synonyms:41436-48-0;Ethanone, 1-[(1R,2R)-2,6,6-trimethyl-3-cyclohexen-1-yl]-, rel-;Ethanone, 1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-, cis-;Ethanone, 1-((1R,2R)-2,6,6-trimethyl-3-cyclohexen-1-yl)-, rel-;SCHEMBL812572;DTXSID00885834;(1R)-1alpha-(Methylcarbonyl)-2alpha,6,6-trimethyl-3-cyclohexene

Chemical Property of Ethanone, 1-[(1R,2R)-2,6,6-trimethyl-3-cyclohexen-1-yl]-, rel-

Chemical Property:

• Vapor Pressure: 0.153mmHg at 25°C
• Boiling Point: 214.8°C at 760 mmHg
• Flash Point: 77.2°C
• Density: 0.877g/cm³
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 166.135765193
• Heavy Atom Count: 12
• Complexity: 213

Purity/Quality:

99.0%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1C=CCC(C1C(=O)C)(C)C
• Isomeric SMILES: C[C@@H]1C=CCC([C@@H]1C(=O)C)(C)C

Technology Process of Ethanone, 1-[(1R,2R)-2,6,6-trimethyl-3-cyclohexen-1-yl]-, rel-

There total 9 articles about Ethanone, 1-[(1R,2R)-2,6,6-trimethyl-3-cyclohexen-1-yl]-, rel- 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: 72.0%

4-methyl-pent-3-en-2-one (141-79-7) + penta-1,3-diene (504-60-9,17410-45-6,25212-15-1,64940-84-7) → 2,6,6-trimethyl-3-cyclohexenyl methyl ketone (25915-53-1,41436-48-0)

Guidance literature:

With aluminum (III) chloride; In dichloromethane; for 2h; Large scale;

Reference yield: 60.0%

4-methyl-pent-3-en-2-one (141-79-7) + penta-1,3-diene (504-60-9,17410-45-6,25212-15-1,64940-84-7) → cis 1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-1-ethanone (41436-48-0) + trans 1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-1-ethanone (41436-48-0)

Guidance literature:

4-methyl-pent-3-en-2-one; C₆H₁₁N₂⁽¹⁺⁾*Cl^(1-)*Al_1.5Cl_4.5; at 16 - 19 ℃; for 1h; Inert atmosphere;

penta-1,3-diene; at 0 - 19 ℃; Product distribution / selectivity;

Reference yield: 60.0%

4-methyl-pent-3-en-2-one (141-79-7) + penta-1,3-diene (504-60-9,17410-45-6,25212-15-1,64940-84-7) → cis 1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-1-ethanone (41436-48-0) + trans 1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-1-ethanone (41436-48-0)

Guidance literature:

4-methyl-pent-3-en-2-one; C₆H₁₁N₂⁽¹⁺⁾*Cl^(1-)*Al_1.5Cl_4.5; at 16 - 19 ℃; for 1h; Inert atmosphere;

penta-1,3-diene; at 0 - 19 ℃; Product distribution / selectivity;

upstream raw materials:

4-methyl-pent-3-en-2-one

1-methylbuta-1,3-diene

penta-1,3-diene

Downstream raw materials:

4-(2,6,6-trimethyl-cyclohex-3-enyl)-pyrimidine

1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-buten-1-one

⁽²⁾-1-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-1-one