1H-Inden-1-one, 2,3-dihydro-2,3,3-trimethyl-

Base Information

• Chemical Name: 1H-Inden-1-one, 2,3-dihydro-2,3,3-trimethyl-
• CAS No.: 54440-17-4
• Molecular Formula: C₁₂H₁₄O
• Molecular Weight: 174.243
• Hs Code.: 2914399090
• European Community (EC) Number: 459-090-9,639-608-1
• UNII: 19D876M98B
• DSSTox Substance ID: DTXSID20886101
• Wikidata: Q27252096
• Mol file: 54440-17-4.mol

Synonyms:2,3,3-Trimethylindanone;54440-17-4;1H-Inden-1-one, 2,3-dihydro-2,3,3-trimethyl-;2,3,3-trimethyl-2H-inden-1-one;UNII-19D876M98B;19D876M98B;SAFRALEINE;SAFFRON INDENONE;SCHEMBL481124;3,3,2-Trimethyl-1-indanone;FEMA NO. 4556;DTXSID20886101;KZSUMHASCAWKLE-UHFFFAOYSA-N;2,3,3-TRIMETHYL-1-INDANONE;1-INDANONE, 2,3,3-TRIMETHYL-;2,3-dihydro-2,3,3-trimethyl-1h-inden-1-one;Q27252096

Chemical Property of 1H-Inden-1-one, 2,3-dihydro-2,3,3-trimethyl-

Chemical Property:

• Vapor Pressure: 0.013mmHg at 25°C
• Boiling Point: 259.946oC at 760 mmHg
• Flash Point: 104.336oC
• PSA: 17.07000
• Density: 1.005g/cm3
• LogP: 2.79660
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 174.104465066
• Heavy Atom Count: 13
• Complexity: 229

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1C(=O)C2=CC=CC=C2C1(C)C

Technology Process of 1H-Inden-1-one, 2,3-dihydro-2,3,3-trimethyl-

There total 12 articles about 1H-Inden-1-one, 2,3-dihydro-2,3,3-trimethyl- 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: 90.0%

2,3-dimethyl-1-phenyl-2-butene-1-one (52776-41-7) → 2,3,3-trimethyl-indan-1-one (54440-17-4)

Guidance literature:

With methanesulfonic acid; at 50 ℃;

DOI:10.1021/acscatal.9b04112

Reference yield:

aq. H2O2-solution + RT methyl iodide + 3,3-dimethylindan-1-one (26465-81-6) → 2,3,3-trimethyl-indan-1-one (54440-17-4)

Guidance literature:

With aq. NaOH; KH; triethyl borane; In tetrahydrofuran; water; mineral oil;

Reference yield:

benzaldehyde (100-52-7) → 2,3,3-trimethyl-indan-1-one (54440-17-4)

Guidance literature:

Multi-step reaction with 3 steps

1: zinc / tetrahydrofuran; water

2: nickel⁽⁰⁾(1,5-cyclooctadiene)2; SIPr_.HCl; caesium carbonate / 1,4-dioxane / 24 h / 150 °C

3: methanesulfonic acid / 50 °C

With methanesulfonic acid; SIPr_.HCl; caesium carbonate; nickel⁽⁰⁾(1,5-cyclooctadiene)2; zinc; In tetrahydrofuran; 1,4-dioxane; water;

DOI:10.1021/acscatal.9b04112

upstream raw materials:

2,3-dimethyl-1-phenyl-2-butene-1-one

2,3-Dimethyl-3-phenylbutanoic acid

2-tert-butyl-3,3-dimethyl-butyryl chloride

benzene

Downstream raw materials:

1-phenyl-2,3,3-trimethyl-2,3-dihydro-1H-indene