2-Cyclohexen-1-one, 6-(1,5-dimethyl-4-hexenyl)-3-methyl-

Base Information

• Chemical Name: 2-Cyclohexen-1-one, 6-(1,5-dimethyl-4-hexenyl)-3-methyl-
• CAS No.: 66964-98-5
• Molecular Formula: C15H24O
• Molecular Weight: 220.35000
• DSSTox Substance ID: DTXSID10446096
• Nikkaji Number: J670.725D
• Wikidata: Q82264670

Synonyms:(R)-3-Methyl-6alpha-[(1S)-1,5-dimethyl-4-hexenyl]-2-cyclohexene-1-one;Bisabola-3,10-dien-2-one;2-Cyclohexen-1-one, 6-(1,5-dimethyl-4-hexenyl)-3-methyl-;Bisabolone (6S, 7R);2,10-Bisaboladien-10-one;66964-98-5;DTXSID10446096;KNOUERLLBMJGLF-UHFFFAOYSA-N;(S)-3-Methyl-6-((R)-6-methylhept-5-en-2-yl)cyclohex-2-enone;2-Cyclohexen-1-one, 6-[(1R)-1,5-dimethyl-4-hexenyl]-3-methyl-, (6S)-;2-Cyclohexen-1-one, 6-(1,5-dimethyl-4-hexenyl)-3-methyl-, [S-(R*,S*)]-;2-Cyclohexen-1-one, 6-[(1R)-1,5-dimethyl-4-hexen-1-yl]-3-methyl-, (6S)-

Chemical Property of 2-Cyclohexen-1-one, 6-(1,5-dimethyl-4-hexenyl)-3-methyl-

Chemical Property:

• PSA: 17.07000
• LogP: 4.29430
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 220.182715385
• Heavy Atom Count: 16
• Complexity: 305

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Cyclohexen-1-one, 6-(1,5-dimethyl-4-hexenyl)-3-methyl-

There total 4 articles about 2-Cyclohexen-1-one, 6-(1,5-dimethyl-4-hexenyl)-3-methyl- 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: 71.0%

Se-phenyl 3,7,11-trimethyldodeca-2E,6E,10-trienselenoate (173612-48-1) → 6-(1,5-dimethylhex-4-enyl)-3-methylcyclohex-2-en-1-one (66964-98-5)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride; In benzene; for 1.5h; Heating;

DOI:10.1039/b413815p

Reference yield:

(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienoic acid (462-11-3) → 6-(1,5-dimethylhex-4-enyl)-3-methylcyclohex-2-en-1-one (66964-98-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 58 percent / tributylphosphine / CH₂Cl₂ / 1.5 h / -20 °C

2: 71 percent / AIBN; Bu₃SnH / benzene / 1.5 h / Heating

With 2,2'-azobis(isobutyronitrile); tributylphosphine; tri-n-butyl-tin hydride; In dichloromethane; benzene;

DOI:10.1039/b413815p

Reference yield:

→ bisabolone (61432-71-1,66964-98-5,72441-70-4,72441-71-5,92632-19-4)

Guidance literature:

Allylalkohole (3), Pyridiniumchlorchromat;

upstream raw materials:

Se-phenyl 3,7,11-trimethyldodeca-2E,6E,10-trienselenoate

(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienoic acid

Downstream raw materials:

2-((R)-4-Bromo-1,5-dimethyl-hex-4-enyl)-5-methyl-phenol

4-Bromo-2-((R)-4-bromo-1,5-dimethyl-hex-4-enyl)-5-methyl-phenol

(R)-6-(5-Bromo-2-methoxy-4-methyl-phenyl)-2-hydroxy-2-methyl-heptan-3-one

2-[(1R)-4,5-dibromo-1,5-dimethylhexyl]-4-bromo-5-methylphenol

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