2-Methyl-2,3,6,7-tetrahydro-S-indacen-1(5H)-one

Base Information

• Chemical Name: 2-Methyl-2,3,6,7-tetrahydro-S-indacen-1(5H)-one
• CAS No.: 202667-44-5
• Molecular Formula: C13H14O
• Molecular Weight: 186.25
• Hs Code.: 2914399090
• European Community (EC) Number: 606-481-9
• DSSTox Substance ID: DTXSID50449602
• Nikkaji Number: J3.025.161J
• Mol file: 202667-44-5.mol

Synonyms:2-METHYL-2,3,6,7-TETRAHYDRO-S-INDACEN-1(5H)-ONE;202667-44-5;2-methyl-3,5,6,7-tetrahydro-2H-s-indacen-1-one;2-methyl-3,5,6,7-tetrahydro-s-indacen-1(2H)-one;s-Indacen-1(2H)-one, 3,5,6,7-tetrahydro-2-methyl-;2-Methyl-indacen-1-on;SCHEMBL410953;DTXSID50449602;HUGFGAJICGDGBY-UHFFFAOYSA-N;MFCD11850102;AKOS016007141;A814368;2-Methyl-3,5,6,7-tetrahydro-s-indacene-1(2H)-one

Chemical Property of 2-Methyl-2,3,6,7-tetrahydro-S-indacen-1(5H)-one

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.591
• Boiling Point: 328.681 °C at 760 mmHg
• Flash Point: 142.446 °C
• PSA: 17.07000
• Density: 1.135 g/cm³
• LogP: 2.55020
• Storage Temp.: 2-8°C
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 186.104465066
• Heavy Atom Count: 14
• Complexity: 258

Purity/Quality:

97% ^*data from raw suppliers

2-Methyl-2,3,6,7-tetrahydro-s-indacen-1(5H)-one 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC2=C(C1=O)C=C3CCCC3=C2

Technology Process of 2-Methyl-2,3,6,7-tetrahydro-S-indacen-1(5H)-one

There total 3 articles about 2-Methyl-2,3,6,7-tetrahydro-S-indacen-1(5H)-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: 99.0%

2-bromomethylpropionyl bromide (56970-80-0) + INDANE (496-11-7) → 2-methyl-3,5,6,7-tetrahydro-s-indacen-1(2H)-one (202667-44-5)

Guidance literature:

With aluminum (III) chloride; In dichloromethane; at 0 - 20 ℃; for 17.5h;

Reference yield: 97.0%

INDANE (496-11-7) + Methacryloyl chloride (920-46-7,26937-45-1) → 2-methyl-3,5,6,7-tetrahydro-s-indacen-1(2H)-one (202667-44-5)

Guidance literature:

With aluminium trichloride; In dichloromethane; Ambient temperature;

DOI:10.1021/ja9833220

Reference yield:

2-bromoisobutyric acid bromide (20769-85-1) + INDANE (496-11-7) → 2-methyl-3,5,6,7-tetrahydro-s-indacen-1(2H)-one (202667-44-5)

Guidance literature:

2-bromoisobutyric acid bromide; INDANE; With aluminum (III) chloride; In dichloromethane; at 0 - 20 ℃; for 17.5h; Inert atmosphere;

With hydrogenchloride; water; In dichloromethane; Inert atmosphere; Cooling with ice;

DOI:10.1021/om200610b

upstream raw materials:

INDANE

Methacryloyl chloride

2-bromomethylpropionyl bromide

2-bromoisobutyric acid bromide

Downstream raw materials:

4-(4-tert-butylphenyl)-2-methyl-3,5,6,7-tetrahydro-s-indacen-1(2H)-one

4-(2,5-dimethylphenyl)-2-methyl-3,5,6,7-tetrahydro-s-indacen-1(2H)-one

3,5,6,7-tetrahydro-2-methyl-4-phenyl-s-hydraindacen-1(2H)-ol

6-methyl-4-phenyl-1,2,3,5-tetrahydro-s-indacene