Isohexestrol

Base Information

Chemical Name:Isohexestrol
CAS No.:5776-72-7
Molecular Formula:C₁₈H₂₂O₂
Molecular Weight:270.371
Hs Code.:
NSC Number:35752
UNII:O4EC35PE92
DSSTox Substance ID:DTXSID501201246
Nikkaji Number:J1.976.750G
Wikidata:Q27285317
NCI Thesaurus Code:C95318
ChEMBL ID:CHEMBL1795406
Mol file:5776-72-7.mol

Synonyms:Isohexestrol;DL-Hexestrol;5776-72-7;DL-Dea;Sinestrol;(+-)-Hexoestrol;UNII-O4EC35PE92;4-[(3R,4R)-4-(4-hydroxyphenyl)hexan-3-yl]phenol;O4EC35PE92;NSC 35752;NSC-35752;(+-)-4,4'-(1,2-Diethylethylene)diphenol;Phenol, (+-)-4,4'-(1,2-diethylethylene)di-;Phenol, 4,4'-(1,2-diethylethylene)di-, (+-)-;Phenol,4'-(1,2-diethylethylene)di-;(R,R)-Hexestrol;(+-)-Hexestrol;(.+-.)-Hexestrol;CHEMBL1795406;Phenol, 4,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,R*)-(+-)-;Phenol, 4,4'-(1,2-diethyl-1,2-ethylenediyl)bis-, (R*,R*)-(+-)-;DTXSID501201246;NSC35752;Phenol,4'-(1,2-diethylethylene)di-, (+-)-;Phenol,4'-(1,2-diethylethylene)di-, (.+-.)-;Phenol, 4,4'-(1,2-diethylethylene)di-, (.+.)-;Q27285317;PHENOL, 4,4'-(1,2-DIETHYLETHYLENE)DI-, (+/-)-;rel-4,4'-[(1R,2R)-1,2-Diethyl-1,2-ethanediyl]bis[phenol];Phenol,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,R*)-(.+-.)-;Phenol,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,R*)-, (+-)-;Phenol, 4,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,R*)-(.+.)-;Phenol, 4,4'-(1,2-diethyl-1,2-ethylenediyl)bis-, (R*,R*)-(+)-;53625-22-2

Suppliers and Price of Isohexestrol

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

Usbiological
Hexestrol
500ul
$ 523.00

Sigma-Aldrich
Hexestrol analytical standard
5 g
$ 185.00

Sigma-Aldrich
Hexestrol analytical standard
1 g
$ 54.60

Biorbyt Ltd
Hexestrol
500 μg
$ 957.10

Biorbyt Ltd
Hexestrol
100 μg
$ 635.80

Biorbyt Ltd
Hexestrol
50 μg
$ 425.00

Total 8 raw suppliers

Chemical Property of Isohexestrol

Chemical Property:

Melting Point:186.5°C
Refractive Index:1.5510 (estimate)
Boiling Point:399.5°Cat760mmHg
Flash Point:181.6°C
PSA：40.46000
Density:1.093g/cm³
LogP:4.78520
Storage Temp.:Refrigerator
Solubility.:DMSO (Slightly), Methanol (Slightly)
XLogP3:5.2
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:5
Exact Mass:270.161979940
Heavy Atom Count:20
Complexity:235

Purity/Quality:

99.0% ^*data from raw suppliers

Hexestrol ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O
Isomeric SMILES:CC[C@@H](C1=CC=C(C=C1)O)[C@@H](CC)C2=CC=C(C=C2)O
Uses Hexestrol is used for the same indications as estrone. It is also used for prostate cancer or its hypertrophy in men. Medicine (estrogenic hormone).

Technology Process of Isohexestrol

There total 28 articles about Isohexestrol 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: 86.0%

: rac-4,4'-[(3R,4R)-hexa-1,5-diyne-3,4-diyl]diphenol

: 84-16-2,5635-50-7,5776-72-7,29555-62-2,53625-22-2,26614-21-1
dl-hexestrol

Guidance literature:: With hydrogen; palladium on activated charcoal; In ethyl acetate; at 20 ℃; for 48h;
DOI:10.1016/S0022-328X(03)00539-4

Reference yield:

: 130-78-9,28199-75-9,28231-25-6,53584-73-9
racem.-3,4-bis-(4-methoxy-phenyl)-hexane

: 84-16-2,5635-50-7,5776-72-7,29555-62-2,53625-22-2,26614-21-1
dl-hexestrol

Guidance literature:: With potassium hydroxide; at 200 ℃;
DOI:10.1080/713678000

Reference yield:

: 130-79-0
Diethylstilbestrol dimethyl ether

: 84-16-2,5635-50-7,5776-72-7,29555-62-2,53625-22-2,26614-21-1
dl-hexestrol

Guidance literature:: Multi-step reaction with 2 steps

1: methanol; Raney nickel / 210 °C / 194910 Torr / Hydrogenation

2: aqueous HI; acetic acid / 135 - 140 °C

With methanol; hydrogen iodide; nickel; acetic acid;
DOI:10.1021/ja01225a506