4,7-Dimethyltetral-1-one

Base Information

• Chemical Name: 4,7-Dimethyltetral-1-one
• CAS No.: 28449-86-7
• Molecular Formula: C₁₂H₁₄O
• Molecular Weight: 174.243
• Hs Code.: 2914399090
• European Community (EC) Number: 862-003-0
• Nikkaji Number: J893.555F
• Metabolomics Workbench ID: 49178
• Mol file: 28449-86-7.mol

Synonyms:4,7-Dimethyltetral-1-one;28449-86-7;(S)-11,12,13-Trinor-7-calamenone;4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one;4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one;4,7-Dimethyl-1-tetralone;4,7-Dimethyltetralin-1-one;SCHEMBL13383481;SQESYXTWWGWCFK-UHFFFAOYSA-N;AKOS004119755;EN300-3055140

Chemical Property of 4,7-Dimethyltetral-1-one

Chemical Property:

• PSA: 17.07000
• LogP: 2.87800
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 174.104465066
• Heavy Atom Count: 13
• Complexity: 209

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC(=O)C2=C1C=CC(=C2)C

Technology Process of 4,7-Dimethyltetral-1-one

There total 20 articles about 4,7-Dimethyltetral-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: 80.0%

4-p-tolylpentanoic acid (26232-97-3) → 4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one (28449-86-7)

Guidance literature:

With trifluoroacetic acid; at 0 ℃;

DOI:10.1002/cssc.202002167

Reference yield: 79.0%

1,1-difluoro-4-(4-methylphenyl)pent-1-ene → 4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one (28449-86-7)

Guidance literature:

1,1-difluoro-4-(4-methylphenyl)pent-1-ene; With boron trifluoride diethyl etherate; tetrakis(acetonitrile)palladium(II) bis(tetrafluoroborate); In various solvent(s); at 20 ℃; for 1h;

With phosphate buffer; In various solvent(s); pH=7; Further stages.;

DOI:10.1021/ol702279w

Reference yield: 64.0%

3-(4-Methylphenyl)cyclopentanone (86921-82-6) → 4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one (28449-86-7) + C12H14O

Guidance literature:

With 2-aminopyridine; chlorobis(ethylene)rhodium(I) dimer; toluene-4-sulfonic acid; [1,3-bis(2,4,6-trimethylphenyl)imidazol]-2-ylidene; In 1,4-dioxane; water; at 140 ℃; for 48h; regioselective reaction;

DOI:10.1038/nature19849

upstream raw materials:

4-p-tolylpentanoic acid

aluminium trichloride

toluene

5-methyl-dihydro-furan-2-one

Downstream raw materials:

1,2-dihydro-1,4,6-trimethyl-naphthalene

γ-calacorene

1,2-dihydro-1,6-dimethylnaphthalene

3,4-dihydro-2-isopropylidene-4,7-dimethyl-1(2H)-naphthalenone