2-Benzoyl-5,5-dimethylcyclohexane-1,3-dione

Base Information

Chemical Name:2-Benzoyl-5,5-dimethylcyclohexane-1,3-dione
CAS No.:16690-04-3
Molecular Formula:C15H16ClN3S
Molecular Weight:244.29
Hs Code.:2914399090
DSSTox Substance ID:DTXSID10354980
Nikkaji Number:J3.590.113B
Wikidata:Q82133520
ChEMBL ID:CHEMBL1452848
Mol file:16690-04-3.mol

Synonyms:2-benzoyl-5,5-dimethylcyclohexane-1,3-dione;16690-04-3;1,3-Cyclohexanedione, 2-benzoyl-5,5-dimethyl-;Oprea1_368260;Oprea1_483578;MLS000688280;CHEMBL1452848;SCHEMBL19283631;DTXSID10354980;HMS2715C14;AM807657;SMR000283726;A908892

Suppliers and Price of 2-Benzoyl-5,5-dimethylcyclohexane-1,3-dione

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Crysdot
2-Benzoyl-5,5-dimethylcyclohexane-1,3-dione 97%
5g
$ 747.00

Chemenu
2-benzoyl-5,5-dimethylcyclohexane-1,3-dione 97%
5g
$ 705.00

Arctom
2-Benzoyl-5,5-dimethylcyclohexane-1,3-dione 98%
1g
$ 220.00

American Custom Chemicals Corporation
2-BENZOYL-5,5-DIMETHYLCYCLOHEXANE-1,3-DIONE 95.00%
5MG
$ 497.22

Alichem
2-Benzoyl-5,5-dimethylcyclohexane-1,3-dione
5g
$ 801.94

Total 10 raw suppliers

Chemical Property of 2-Benzoyl-5,5-dimethylcyclohexane-1,3-dione

Chemical Property:

Melting Point:116.5-118.0 °C
Boiling Point:401.9±45.0 °C(Predicted)
PKA:4.11±0.40(Predicted)
PSA：51.21000
Density:1.136±0.06 g/cm3(Predicted)
LogP:2.44370
Storage Temp.:under inert gas (nitrogen or Argon) at 2-8°C
XLogP3:2.4
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:244.109944368
Heavy Atom Count:18
Complexity:355

Purity/Quality:

97% ^*data from raw suppliers

2-Benzoyl-5,5-dimethylcyclohexane-1,3-dione 97% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1(CC(=O)C(C(=O)C1)C(=O)C2=CC=CC=C2)C

Technology Process of 2-Benzoyl-5,5-dimethylcyclohexane-1,3-dione

There total 12 articles about 2-Benzoyl-5,5-dimethylcyclohexane-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: 75.0%

: 1565845-89-7
triethylammonium 2-bromo-5,5-dimethylcyclohexane-1,3-dione-2-ide

: 100-52-7
benzaldehyde

: 16690-04-3
2-benzoyl-5,5-dimethylcyclohexane-1,3-dione

Guidance literature:: In N,N-dimethyl-formamide; for 24h;
DOI:10.1055/s-0035-1561935

Reference yield:

: 86760-16-9
7,7-dimethyl-3,4-diphenyl-2-hydroxy-5,6,7,8-tetrahydro-2H-1-benzopyran-5-one

: 16690-04-3
2-benzoyl-5,5-dimethylcyclohexane-1,3-dione

Guidance literature:: With sodium dichromate; In acetic acid;

Reference yield:

: 86760-07-8
7,7-dimethyl-3,4-diphenyl-2-methylthio-5,6,7,8-tetrahydro-2H-1-benzopyran-5-one

: 16690-04-3
2-benzoyl-5,5-dimethylcyclohexane-1,3-dione

Guidance literature:: Multi-step reaction with 4 steps

1: 57 percent / mercury(II) acetate / acetic acid / 2 h / Ambient temperature

2: 45 percent / sodium dichromate / acetic acid; H₂O / 0.17 h

3: 24 percent / sodium dichromate / acetic acid / 5 h / Ambient temperature

4: HCl / aq. ethanol / 48 h

With hydrogenchloride; sodium dichromate; mercury(II) diacetate; In ethanol; water; acetic acid;
DOI:10.1246/bcsj.57.734