Simonellite

Base Information

Chemical Name:Simonellite
CAS No.:27530-79-6
Deprecated CAS:12199-36-9,12423-85-7,22460-21-5
Molecular Formula:C₁₉H₂₄
Molecular Weight:252.4
Hs Code.:
UNII:C4NA2DCQ93
DSSTox Substance ID:DTXSID00181949
Nikkaji Number:J450.546H
Wikipedia:Simonellite
Wikidata:Q3961291
Metabolomics Workbench ID:130259
ChEMBL ID:CHEMBL3093128

Synonyms:Simonellite;27530-79-6;C4NA2DCQ93;Phenanthrene, 1,2,3,4-tetrahydro-1,1-dimethyl-7-(1-methylethyl)-;Phenanthrene, 1,2,3,4-tetrahydro-7-isopropyl-1,1-dimethyl-;1,1-dimethyl-7-(propan-2-yl)-1,2,3,4-tetrahydrophenanthrene;1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthrene;UNII-C4NA2DCQ93;CHEMBL3093128;DTXSID00181949;Q3961291;1,2,3,4-Tetrahydro-7-isopropyl-1,1-dimethylphenanthrene;1,2,3,4-TETRAHYDRO-1,1-DIMETHYL-7-(1-METHYLETHYL)PHENANTHRENE

Suppliers and Price of Simonellite

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 1 raw suppliers

Chemical Property of Simonellite

Chemical Property:

Vapor Pressure:4.01E-05mmHg at 25°C
Boiling Point:362.5°C at 760 mmHg
Flash Point:186.4°C
PSA：0.00000
Density:0.974g/cm³
LogP:5.57710
XLogP3:6.6
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:0
Rotatable Bond Count:1
Exact Mass:252.187800766
Heavy Atom Count:19
Complexity:314

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(C)C1=CC2=C(C=C1)C3=C(C=C2)C(CCC3)(C)C

Technology Process of Simonellite

There total 6 articles about Simonellite 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: 32.0%

: 139126-49-1
2-(2-m-iso-propylphenethyl)-3,3-dimethylcyclohexan-1-one

: 27530-79-6
simonellite

: 139126-52-6
1,2,3,4,9,10-hexahydro-7-isopropyl-1,1-dimethylphenanthrene

Guidance literature:: With phosphoric acid; phosphorus pentoxide; In toluene; at 115 - 120 ℃; for 10h; Heating;

Reference yield:

: 22580-98-9
4-Oxo-1,1-dimethyl-7-isopropyl-1,2,3,4-tetrahydro-phenanthren

: 27530-79-6
simonellite

Guidance literature:: With hydrogenchloride; mercury; zinc;

Reference yield:

: 2027-17-0
2-Isopropylnaphthalene

: 27530-79-6
simonellite

Guidance literature:: Multi-step reaction with 3 steps

1: AlCl₃

2: H₂SO₄

3: Zn-Hg, aq. HCl

With hydrogenchloride; aluminium trichloride; sulfuric acid; mercury; zinc;