3-(2,4,6-Cycloheptatrien-1-yl)-2,4-pentanedione

Base Information

• Chemical Name: 3-(2,4,6-Cycloheptatrien-1-yl)-2,4-pentanedione
• CAS No.: 65548-56-3
• Molecular Formula: C12H14O2
• Molecular Weight: 190.242
• NSC Number: 143773
• DSSTox Substance ID: DTXSID10301499
• Nikkaji Number: J1.398.572C
• Mol file: 65548-56-3.mol

Synonyms:65548-56-3;NSC 143773;3-(2,4,6-Cycloheptatrien-1-yl)-2,4-pentanedione;3-cyclohepta-2,4,6-trien-1-ylpentane-2,4-dione;NSC143773;SCHEMBL6095133;DTXSID10301499;NSC-143773;3-(2,4,6-Cycloheptatrienyl)-2,4-pentanedione;3-(1,3,5-Cycloheptatrien-7-yl)-2,4-pentanedione;3-(1-cyclohepta-2,4,6-trienyl)-pentane-2,4-dione;3-(2,4,6-Cycloheptatrien-1-yl)-2,4-pentanedione #

Chemical Property of 3-(2,4,6-Cycloheptatrien-1-yl)-2,4-pentanedione

Chemical Property:

• Vapor Pressure: 0.000811mmHg at 25°C
• Boiling Point: 305.6°Cat760mmHg
• Flash Point: 114.2°C
• Density: 1.037g/cm³
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 190.099379685
• Heavy Atom Count: 14
• Complexity: 291

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)C(C1C=CC=CC=C1)C(=O)C

Technology Process of 3-(2,4,6-Cycloheptatrien-1-yl)-2,4-pentanedione

There total 5 articles about 3-(2,4,6-Cycloheptatrien-1-yl)-2,4-pentanedione 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: 76.0%

Cyclohepta-1,3,5-triene (544-25-2) → tropylacetylacetone (65548-56-3)

Guidance literature:

With 4-acetylamino-2,2,6,6-tetramethylpiperidine-1-oxoammonium tetrafluoroborate; In water; acetonitrile; for 4h;

DOI:10.1021/acs.joc.5b01240

Reference yield:

tropylium bromide + acetylacetone (123-54-6,81235-32-7) → tropylacetylacetone (65548-56-3)

Guidance literature:

With pyridine;

DOI:10.1021/ja01529a053

Reference yield:

tropylium perchlorate (25230-72-2) + acetylacetone (123-54-6,81235-32-7) → tropylacetylacetone (65548-56-3)

Guidance literature:

With pyridine;

DOI:10.1246/bcsj.50.3425

upstream raw materials:

acetylacetone

sodium acetylacetonate

tropylium perchlorate

Cyclohepta-1,3,5-triene

Downstream raw materials:

acetylacetone