3,3,6-TRIMETHYL-1,5-HEPTADIEN-4-ONE

Base Information

• Chemical Name: 3,3,6-TRIMETHYL-1,5-HEPTADIEN-4-ONE
• CAS No.: 546-49-6
• Molecular Formula: C10H16 O
• Molecular Weight: 152.236
• Hs Code.: 2914190090
• European Community (EC) Number: 208-903-3
• UNII: 0JA03K53PD
• DSSTox Substance ID: DTXSID60203030
• Nikkaji Number: J11.568A
• Wikidata: Q27236857
• Mol file: 546-49-6.mol

Synonyms:2,5,5-Trimethyl-2,6-heptadien-4-one;3,3,6-Trimethyl-1,5-heptadien-4-one; Artemisia ketone; Isoartemisia ketone

Chemical Property of 3,3,6-TRIMETHYL-1,5-HEPTADIEN-4-ONE

Chemical Property:

• Vapor Pressure: 0.339mmHg at 25°C
• Refractive Index: n20/D 1.466
• Boiling Point: 199.6°Cat760mmHg
• Flash Point: 72.3°C
• PSA: 17.07000
• Density: 0.849g/cm³
• LogP: 2.73390
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 152.120115130
• Heavy Atom Count: 11
• Complexity: 193

Purity/Quality:

99% ^*data from raw suppliers

ARTEMISIA KETONE 95.00% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,3,6-TRIMETHYL-1,5-HEPTADIEN-4-ONE

There total 39 articles about 3,3,6-TRIMETHYL-1,5-HEPTADIEN-4-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: 96.0%

3,3-Dimethylacryloyl chloride (3350-78-5) + 3-methyl-2-butenylmercuric iodide (121399-06-2) → artemisia ketone (546-49-6)

Guidance literature:

With aluminium trichloride; In dichloromethane; at -60 ℃; for 0.25h;

DOI:10.1016/S0040-4039(00)82448-X

Reference yield: 95.0%

2,5,5-trimethyl-hepta-1,6-dien-4-one (512-37-8) → artemisia ketone (546-49-6)

Guidance literature:

With sodium methylate; In methanol; for 24h; Ambient temperature;

Reference yield: 90.0%

3,3-Dimethyl-1-(2-trifluoromethanesulfonyl-propane-2-sulfonyl)-pent-4-en-2-one → artemisia ketone (546-49-6)

Guidance literature:

With sodium hydroxide; tetra(n-butyl)ammonium hydrogensulfate; In dichloromethane; water;

DOI:10.1021/ja00269a037

upstream raw materials:

2,5,5-trimethyl-hepta-1,6-dien-4-one

methyl magnesium iodide

ethyl 4,4-dimethyl-3-oxo-hex-5-enoate

3,3,6-trimethyl-4-methylsulfanyl-hepta-1,4,5-triene

Downstream raw materials:

(+-)-artemisia alcohol