3-Hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one

Base Information

• Chemical Name: 3-Hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one
• CAS No.: 41436-47-9
• Molecular Formula: C13H20O2
• Molecular Weight: 208.301
• DSSTox Substance ID: DTXSID70575972
• Nikkaji Number: J2.135.609C
• Mol file: 41436-47-9.mol

Synonyms:41436-47-9;3-Hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one;SCHEMBL1886285;DTXSID70575972;JZYGEEGHUZSFEA-UHFFFAOYSA-N;3-hydroxy-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-1-butanone;3-HYDROXY-1-(2,6,6-TRIMETHYL-1,3-CYCLOHEXADIENE-1-YL)-1-BUTANONE

Chemical Property of 3-Hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one

Chemical Property:

• Boiling Point: 320.6±35.0 °C(Predicted)
• PSA: 37.30000
• Density: 0.993±0.06 g/cm3(Predicted)
• LogP: 2.62900
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 208.146329876
• Heavy Atom Count: 15
• Complexity: 321

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 3-Hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one

There total 10 articles about 3-Hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-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: 78.0%

(3RS,5RS,6SR,9SR)-megastigm-7-yne-3,6,9-triol (32469-38-8,125810-91-5) → Damascenon (23726-93-4) + 3-hydroxymegastigma-5,8-dien-7-one (35734-61-3,56915-02-7) + 9-hydroxymegastigma-3,5-dien-7-one (41436-47-9) + 3-Hydroxy-1-(4-hydroxy-2,6,6-trimethyl-cyclohex-1-enyl)-butan-1-one (125791-43-7)

Guidance literature:

With sulfuric acid; In ethanol; water; at 100 ℃; for 1.33h; Product distribution; var. reaction times, temperatures; also for megastigm-5-en-7-yne-3,9-diol ⁽¹⁰⁾;

Reference yield: 54.0%

2,6,6-trimethyl-cyclohexa-1,3-dien-1-yl methyl ketone (41436-46-8) + acetaldehyde (75-07-0,9002-91-9) → 9-hydroxymegastigma-3,5-dien-7-one (41436-47-9)

Guidance literature:

2,6,6-trimethyl-cyclohexa-1,3-dien-1-yl methyl ketone; With lithium hexamethyldisilazane; In tetrahydrofuran; at -78 ℃; for 1h;

acetaldehyde; In tetrahydrofuran; at -78 - 20 ℃; for 1.5h;

DOI:10.1021/jf048582h

Reference yield:

(9R)-9-O-(β-D-glucopyranosyl)-megastigma-3,5-dien-7-yne (1064557-55-6) → Damascenon (23726-93-4) + 9-hydroxymegastigma-3,5-dien-7-one (41436-47-9) + 9-ethoxymegastigma-3,5-dien-7-one

Guidance literature:

With L-Tartaric acid; water; potassium bitartrate; In ethanol; at 25 ℃; pH=3 - 3.2; pH-value; Kinetics;

DOI:10.1021/jf8018134

upstream raw materials:

2,6,6-trimethyl-cyclohexa-1,3-dien-1-yl methyl ketone

acetaldehyde

(3RS,5RS,6SR,9SR)-megastigm-7-yne-3,6,9-triol

methylmagnesium chloride

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