2-(2-Oxobutyl)cyclohexane-1,3-dione

Base Information

• Chemical Name: 2-(2-Oxobutyl)cyclohexane-1,3-dione
• CAS No.: 24836-98-4
• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.219
• DSSTox Substance ID: DTXSID801293476
• Nikkaji Number: J2.679.068I
• Mol file: 24836-98-4.mol

Synonyms:2-(2-oxobutyl)cyclohexane-1,3-dione;24836-98-4;2-(2-Oxo-butyl)-cyclohexane-1,3-dione;2-(2-oxobutyl)-1,3-cyclohexanedione;SCHEMBL5697291;MUCJWQDVQFONMN-UHFFFAOYSA-N;DTXSID801293476;MFCD23134695;AKOS040767251;D92806

Chemical Property of 2-(2-Oxobutyl)cyclohexane-1,3-dione

Chemical Property:

• Vapor Pressure: 0.000124mmHg at 25°C
• Melting Point: 100-102 °C
• Boiling Point: 335.0±22.0 °C(Predicted)
• PKA: 4.86±0.25(Predicted)
• Density: 1.090±0.06 g/cm3(Predicted)
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 182.094294304
• Heavy Atom Count: 13
• Complexity: 227

Purity/Quality:

97% ^*data from raw suppliers

2-(2-Oxobutyl)cyclohexane-1,3-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(=O)CC1C(=O)CCCC1=O

Technology Process of 2-(2-Oxobutyl)cyclohexane-1,3-dione

There total 4 articles about 2-(2-Oxobutyl)cyclohexane-1,3-dione 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: 95.2%

2-ethyl-1,5,6,7-tetrahydro-1-(phenylmethyl)-4H-indol-4-one (218934-50-0) + benzylamine (100-46-9) → 2-(2-oxobutyl)-1,3-cyclohexanedione (24836-98-4)

Guidance literature:

In toluene;

Reference yield: 88.0%

1,3-cylohexanedione (504-02-9) + 1-Bromo-2-butanone (816-40-0) → 2-(2-oxobutyl)-1,3-cyclohexanedione (24836-98-4)

Guidance literature:

With triethylamine; In acetonitrile; at 60 ℃; for 3h; Inert atmosphere;

DOI:10.1002/ejoc.201600975

Reference yield:

1,3-cylohexanedione (504-02-9) + 1-chlorobutan-2-one (616-27-3) → 2-(2-oxobutyl)-1,3-cyclohexanedione (24836-98-4)

Guidance literature:

Inert atmosphere; Heating; Alkaline conditions;

DOI:10.1016/j.tetlet.2018.03.043

upstream raw materials:

2-ethyl-1,5,6,7-tetrahydro-1-(phenylmethyl)-4H-indol-4-one

benzylamine

1,3-cylohexanedione

1-Bromo-2-butanone

Downstream raw materials:

2-ethyl-1,5,6,7-tetrahydro-1-(phenylmethyl)-4H-indol-4-one