5-Tert-butyl-2,3-dihydroinden-1-one

Base Information

• Chemical Name: 5-Tert-butyl-2,3-dihydroinden-1-one
• CAS No.: 4600-86-6
• Molecular Formula: C₁₃H₁₆O
• Molecular Weight: 188.269
• Hs Code.: 2914399090
• European Community (EC) Number: 610-279-6
• DSSTox Substance ID: DTXSID80452543
• Wikidata: Q72502939
• Mol file: 4600-86-6.mol

Synonyms:5-tert-butyl-2,3-dihydroinden-1-one;4600-86-6;5-(tert-Butyl)-2,3-dihydro-1H-inden-1-one;5-TERT-BUTYL-1-INDANONE;5-tert-butyl-indan-1-one;SCHEMBL85043;DTXSID80452543;IIJPVOVAVTZFRH-UHFFFAOYSA-N;MFCD09033195;AKOS006330017;5-tert-buty1-2,3-dihydroinden-1-one;BS-28680;5-tert-butyl-2,3-dihydro-1H-inden-1-one;FT-0659724;A826959;J-517948

Chemical Property of 5-Tert-butyl-2,3-dihydroinden-1-one

Chemical Property:

• Vapor Pressure: 0.004mmHg at 25°C
• Boiling Point: 280.721oC at 760 mmHg
• Flash Point: 114.88°C
• PSA: 17.07000
• Density: 1.036g/cm³
• LogP: 3.11300
• 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: 236

Purity/Quality:

97% ^*data from raw suppliers

5-(tert-Butyl)-2,3-dihydro-1H-inden-1-one 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-Tert-butyl-2,3-dihydroinden-1-one

There total 4 articles about 5-Tert-butyl-2,3-dihydroinden-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: 68.0%

1-(4-(tert-butyl)phenyl)-3-chloropropan-1-one (28547-33-3) → 5-(tert-butyl)-2,3-dihydro-1H-inden-1-one (4600-86-6)

Guidance literature:

With sulfuric acid; at 95 ℃; for 3h;

Reference yield: 52.0%

tert-butylbenzene (253185-03-4,253185-04-5) + 2-chloropropionyl chloride (625-36-5) → 5-(tert-butyl)-2,3-dihydro-1H-inden-1-one (4600-86-6)

Guidance literature:

AlCl₃; In dichloromethane; Petroleum ether;

Reference yield:

tert-butylbenzene (253185-03-4,253185-04-5) → 5-(tert-butyl)-2,3-dihydro-1H-inden-1-one (4600-86-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 73 percent / AlCl₃ / CH₂Cl₂ / 4 h / Ambient temperature

2: 64 percent / concd H₂SO₄ / 2 h / 95 °C

With aluminium trichloride; sulfuric acid; In dichloromethane;

upstream raw materials:

1-(4-(tert-butyl)phenyl)-3-chloropropan-1-one

3-(3'-t-Butylphenyl)-propionsaeure

tert-butylbenzene

2-chloropropionyl chloride

Downstream raw materials:

5-tert.-Butyl-2-(4-dimethylamino-benzyliden)-indanon-⁽¹⁾

6-(tert-butyl)-3,4-dihydroisoquinolin-1(2H)-one

C₁₃H₁₇NO

5-tert-butyl-2,3-dihydro-1H-inden-1-ylamine

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