3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one

Base Information

• Chemical Name: 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
• CAS No.: 15789-90-9
• Molecular Formula: C14H22O
• Molecular Weight: 206.328
• European Community (EC) Number: 204-846-3,695-097-5
• UNII: 9XP4LC555B
• DSSTox Substance ID: DTXSID10859248
• Nikkaji Number: J1.803.963J,J160.189J,J2.631.872F
• Wikipedia: Alpha-isomethyl_ionone
• Wikidata: Q2204200
• RXCUI: 1368186
• Metabolomics Workbench ID: 45071
• ChEMBL ID: CHEMBL3183353
• Mol file: 15789-90-9.mol

Synonyms:alpha-isomethyl ionone;alpha-isomethylionone;methyl ionone gamma

Chemical Property of 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one

Chemical Property:

• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 206.167065321
• Heavy Atom Count: 15
• Complexity: 318

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CCCC(C1C=C(C)C(=O)C)(C)C
• Isomeric SMILES: CC1=CCCC(C1/C=C(\C)/C(=O)C)(C)C

Technology Process of 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one

There total 6 articles about 3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-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: 98.6%

3,7-dimethyl-2,6-octadienal (141-27-5,96680-15-8) + butanone (78-93-3) → alpha-isomethylionone (15789-90-9)

Guidance literature:

3,7-dimethyl-2,6-octadienal; butanone; With pyrrolidine; In methanol; at 50 ℃; for 25h; Inert atmosphere; Autoclave;

With trifluorormethanesulfonic acid; In methanol; at 110 ℃; for 5h; Solvent; Reagent/catalyst; Temperature; Inert atmosphere;

Reference yield:

pseudoionone (1117-41-5) + 7,10-dimethyl-dodeca-4,6,10-trien-3-one → alpha-isomethylionone (15789-90-9)

Guidance literature:

With formic acid; bei Siedetemperatur;

Reference yield:

(E/Z)-3,7-dimethyl-2,6-octadienal (5392-40-5,96680-15-8) → alpha-isomethylionone (15789-90-9)

Guidance literature:

Multi-step reaction with 2 steps

1: alkali

2: aqueous H₂SO₄

With sulfuric acid;

upstream raw materials:

pseudoionone

(E/Z)-3,7-dimethyl-2,6-octadienal

3,7-dimethyl-2,6-octadienal

butanone

Downstream raw materials:

2-(2,4-dimethyl-[1,3]dioxolan-2-yl)-1c-(2,6,6-trimethyl-cyclohex-2-enyl)-propene

(+/-)-3-methyl-4t-(2,6,6-trimethyl-cyclohex-2-enyl)-but-3-en-2-one semicarbazone

Iso-methyl-α, (Z)-jonon

β-ionol

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