5,5-Dimethyl-2-(2-oxo-2-phenylethyl)cyclohexane-1,3-dione

Base Information

Chemical Name:5,5-Dimethyl-2-(2-oxo-2-phenylethyl)cyclohexane-1,3-dione
CAS No.:37456-51-2
Molecular Formula:C16H18 O3
Molecular Weight:258.317
Hs Code.:2914399090
DSSTox Substance ID:DTXSID10401807
Nikkaji Number:J2.364.651J
Wikidata:Q82205053
Mol file:37456-51-2.mol

Synonyms:37456-51-2;5,5-dimethyl-2-(2-oxo-2-phenylethyl)cyclohexane-1,3-dione;5,5-dimethyl-2-phenacylcyclohexane-1,3-dione;5,5-DIMETHYL-2-PHENACYL-1,3-CYCLOHEXANEDIONE);2-phenacyldimedone;Oprea1_366129;SCHEMBL8528389;DTXSID10401807;BBL028152;MFCD00075500;STK529978;AKOS005462820;MS-11481;CS-0332535;2-(beta-Oxophenethyl)-5,5-dimethylcyclohexane-1,3-dione

Suppliers and Price of 5,5-Dimethyl-2-(2-oxo-2-phenylethyl)cyclohexane-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

Total 3 raw suppliers

Chemical Property of 5,5-Dimethyl-2-(2-oxo-2-phenylethyl)cyclohexane-1,3-dione

Chemical Property:

Vapor Pressure:4.3E-07mmHg at 25°C
Refractive Index:1.521
Boiling Point:414.9°C at 760 mmHg
Flash Point:178.9°C
PSA：51.21000
Density:1.099g/cm³
LogP:2.83380
XLogP3:2.2
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:258.125594432
Heavy Atom Count:19
Complexity:369

Purity/Quality:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

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

Technology Process of 5,5-Dimethyl-2-(2-oxo-2-phenylethyl)cyclohexane-1,3-dione

There total 4 articles about 5,5-Dimethyl-2-(2-oxo-2-phenylethyl)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: 88.0%

: 126-81-8
dimedone

: 70-11-1
α-bromoacetophenone

: 58136-91-7
5,5-Dimethyl-3-(2-oxo-2-phenyl-ethoxy)-cyclohex-2-enone

: 37456-51-2
2-<2'-phenyl-2'-oxoethyl>-5,5-dimethyl-1,3-cyclohexanedione

Guidance literature:: With potassium carbonate; In chloroform; at 25 ℃; for 12h; Product distribution; cyclic diketones with var. α-bromo ketones;

Reference yield: 80.0%

: 126-81-8
dimedone

: 70-11-1
α-bromoacetophenone

: 37456-51-2
2-<2'-phenyl-2'-oxoethyl>-5,5-dimethyl-1,3-cyclohexanedione

Guidance literature:: With potassium carbonate;

Reference yield:

: 98-86-2
acetophenone

: 37456-51-2
2-<2'-phenyl-2'-oxoethyl>-5,5-dimethyl-1,3-cyclohexanedione

Guidance literature:: Multi-step reaction with 2 steps

1: N-Bromosuccinimide; toluene-4-sulfonic acid / water; acetonitrile / Reflux

2: potassium carbonate / chloroform / 12 h / 20 °C / Inert atmosphere

With N-Bromosuccinimide; potassium carbonate; toluene-4-sulfonic acid; In chloroform; water; acetonitrile;
DOI:10.1248/cpb.c13-00003