Actinol

Base Information

• Chemical Name: Actinol
• CAS No.: 82977-53-5
• Molecular Formula: C₉H₁₆O₂
• Molecular Weight: 156.225
• European Community (EC) Number: 700-052-0
• UNII: O0J6M58I5Z,4U2W9QB2T1
• DSSTox Substance ID: DTXSID50437968
• Nikkaji Number: J1.205.800D
• Wikidata: Q27159133
• Mol file: 82977-53-5.mol

Synonyms:Actinol;(4R,6R)-actinol;60046-50-6;Actinol, trans-(+/-)-;4U2W9QB2T1;O0J6M58I5Z;(4R,6R)-hydroxy-2,2,6-trimethylcyclohexanone;82977-53-5;Cyclohexanone, 4-hydroxy-2,2,6-trimethyl-, (4R,6R)-;EC 700-052-0;(4r,6r)-4-hydroxy-2,2,6-trimethylcyclohexanone;4-Hydroxy-2,2,6-trimethylcyclohexanone, trans-(+/-)-;Cyclohexanone, 4-hydroxy-2,2,6-trimethyl-, (4R,6R)-rel-;(4R,6R)-4-Hydroxy-2,2,6-trimethylcyclohexanone / 60046-50-6;UNII-4U2W9QB2T1;UNII-O0J6M58I5Z;(4R,6R)-4-hydroxy-2,2,6-trimethyl-1-cyclohexanone;SCHEMBL5713354;ACTINOL, TRANS-(-)-;CHEBI:86399;DTXSID50437968;CSPVUHYZUZZRGF-RNFRBKRXSA-N;(4r)-hydroxy-(6r)-2,2,6-trimethylcyclohexanone;(4r, 6r)-4-hydroxy-2,2,6-trimethylcyclohexanone;Q27159133;4-HYDROXY-2,2,6-TRIMETHYLCYCLOHEXANONE, (4R,6R)-

Chemical Property of Actinol

Chemical Property:

• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 156.115029749
• Heavy Atom Count: 11
• Complexity: 172

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1CC(CC(C1=O)(C)C)O
• Isomeric SMILES: C[C@@H]1C[C@H](CC(C1=O)(C)C)O

Technology Process of Actinol

There total 13 articles about Actinol 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: 83.0%

(6R)-levodione (60046-49-3) → (4R,6R)-4-hydroxy-2,2,6-trimethylcyclohexan-1-one (20548-02-1,55058-51-0,60686-81-9,60686-82-0,82977-53-5,90082-06-7,90129-05-8,99881-84-2,60046-50-6)

Guidance literature:

With hydrogen; Raney-Ni (W₂-activity); In methanol; for 1h;

DOI:10.1021/np970517x

Reference yield: 63.0%

2,6,6-trimethyl-1,4-cyclohexanedione (20547-99-3) → (+)-(4R,6S)-4-hydroxy-2,2,6-trimethylcyclohexanone (60686-81-9) + (4R*,6R*)-2,2,6-Trimethyl-4-hydroxycyclohexan-1-one (20548-02-1,55058-51-0,60046-50-6,60686-81-9,60686-82-0,82977-53-5,90082-06-7,90129-05-8,99881-84-2)

Guidance literature:

With 15percent aqueous acidic TiCl₃; 30percent aqueous NH₃; In methanol; at 0 - 20 ℃; for 0.0833333h;

DOI:10.1002/1099-0690(200106)2001:12<2235::aid-ejoc2235>3.0.co;2-e

Reference yield: 60.0%

(6R)-levodione (60046-49-3) → trans (4R,6R)-4-hydroxy-2,2,6-trimethylcyclohexanone (20548-02-1) + (4R,6R)-4-hydroxy-2,2,6-trimethylcyclohexan-1-one (20548-02-1,55058-51-0,60686-81-9,60686-82-0,82977-53-5,90082-06-7,90129-05-8,99881-84-2,60046-50-6)

Guidance literature:

With Tri-sec-butylborhydrid-Anion; In tetrahydrofuran; at -65 - -60 ℃;

upstream raw materials:

2,6,6-trimethyl-2-cyclohexene-1,4-dione

(6R)-levodione

triisobutylaluminum

2,6,6-trimethyl-1,4-cyclohexanedione

Downstream raw materials:

(1R,5R)-3,3,5-trimethyl-4-oxocyclohexyl acetate

(4R,6R)-4-[(tert-butyldimethylsilyl)oxy]-2,2,6-trimethylcyclohexan-1-one

desoxy-mytiloxanthin

(4R)-2-trans-5-(4'-hydroxy-2',6',6'-trimethylcyclohex-1'-enyl)-3-methylpent-2-en-4-ynyltriphenylphosphonium bromide