1-(1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)ethanone

Base Information

• Chemical Name: 1-(1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)ethanone
• CAS No.: 102296-44-6
• Molecular Formula: C13H16O
• Molecular Weight: 188.269
• European Community (EC) Number: 600-296-7
• DSSTox Substance ID: DTXSID10545992
• Wikidata: Q82423668
• Mol file: 102296-44-6.mol

Synonyms:102296-44-6;1-(1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)ethanone;SCHEMBL12516220;DTXSID10545992;1-(1,1-Dimethyl-2,3-dihydro-1H-inden-5-yl)ethan-1-one

Chemical Property of 1-(1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)ethanone

Chemical Property:

• Vapor Pressure: 0.00186mmHg at 25°C
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 188.120115130
• Heavy Atom Count: 14
• Complexity: 242

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CC2=C(C=C1)C(CC2)(C)C

Technology Process of 1-(1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)ethanone

There total 3 articles about 1-(1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)ethanone 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: 50.4%

6-tert-butyl-1,1-dimethylindane (3605-31-0) + acetyl chloride (75-36-5) → 6-acetyl-1,1-dimethyl-4-tertbutylindane (102296-26-4) + Celestolide (13171-00-1) + 1-(3,3-dimethylindan-5-yl)ethanone (102296-45-7) + 1-(1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)ethan-1-one (102296-44-6)

Guidance literature:

With aluminium trichloride; In various solvent(s); at 0 - 5 ℃; for 1h; Further byproducts given;

Reference yield:

6-tert-butyl-1,1-dimethylindane (3605-31-0) + acetyl chloride (75-36-5) → 6-acetyl-1,1-dimethyl-4-tertbutylindane (102296-26-4) + Celestolide (13171-00-1) + 1-(1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)ethan-1-one (102296-44-6) + 6-acetyl-1,1-dimethyl-5-tert-butylindane (132684-99-2)

Guidance literature:

With aluminium trichloride; In various solvent(s); at 0 - 5 ℃; for 1h; Further byproducts given. Title compound not separated from byproducts;

Reference yield:

acetaldehyde (75-07-0,9002-91-9) → 1-(3,3-dimethylindan-5-yl)ethanone (102296-45-7) + 4-acetyl-1,1-dimethylindan (55591-10-1) + 1-(1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)ethan-1-one (102296-44-6)

Guidance literature:

With n-butyllithium; N,N,N,N,-tetramethylethylenediamine; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts; 1.) THF, -78 deg C, 1 h, 2.) THF, from -78 deg C to RT, 2.25 h;

upstream raw materials:

6-tert-butyl-1,1-dimethylindane

acetyl chloride

acetaldehyde