Phenol, 4,4'-(1,2-diethylidene-1,2-ethanediyl)bis-

Base Information

• Chemical Name: Phenol, 4,4'-(1,2-diethylidene-1,2-ethanediyl)bis-
• CAS No.: 84-17-3
• Molecular Formula: C₁₈H₁₈O₂
• Molecular Weight: 266.34
• European Community (EC) Number: 201-519-7
• NSC Number: 59809
• Nikkaji Number: J2.197.959G
• Pharos Ligand ID: G6CJ8NCGNM47
• ChEMBL ID: CHEMBL1450936

Synonyms:84-17-3;4-[(2Z,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol;Isodienestrol;Phenol, 4,4'-(1,2-diethylidene-1,2-ethanediyl)bis-;Dienestrol USP;CAS-84-17-3;NCGC00016335-01;(Z,E)-Dienestrol;BIDD:ER0215;CHEMBL1450936;2, 3,4-bis(4-hydroxyphenyl)-;NSC59809;Phenol,4'-(diethylideneethylene)di-;NCGC00018153-01;NCGC00018153-02;2,3,4-TRIMETHOXYBENZALDEHYDEOXIME;Phenol,4'-(1,2-diethylidene-1,2-ethanediyl)bis-;76156-28-0

Chemical Property of Phenol, 4,4'-(1,2-diethylidene-1,2-ethanediyl)bis-

Chemical Property:

• Vapor Pressure: 8.07E-07mmHg at 25°C
• Melting Point: 229 °C
• Refractive Index: 1.4800 (estimate)
• Boiling Point: 395.4 °C at 760 mmHg
• PKA: 9.21±0.15(Predicted)
• Flash Point: 181.4 °C
• PSA: 40.46000
• Density: 1.129 g/cm³
• LogP: 4.60460
• Storage Temp.: 2-8°C
• Solubility.: DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• Water Solubility.: 3mg/L(37 oC)
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 266.130679813
• Heavy Atom Count: 20
• Complexity: 318

Purity/Quality:

98%,99%, ^*data from raw suppliers

Dienestrol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn,T
• Statements: 40-48-62-45
• Safety Statements: 22-24/25-45-36/37-53

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=C(C1=CC=C(C=C1)O)C(=CC)C2=CC=C(C=C2)O
• Isomeric SMILES: C/C=C(\C1=CC=C(C=C1)O)/C(=C\C)/C2=CC=C(C=C2)O
• Uses: Dienestrol is a metabolite of Diethylstilbestrol, a non-steroidal synthetic estrogen derivative.
• Therapeutic Function: Estrogen

Technology Process of Phenol, 4,4'-(1,2-diethylidene-1,2-ethanediyl)bis-

There total 12 articles about Phenol, 4,4'-(1,2-diethylidene-1,2-ethanediyl)bis- 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:

diethylstilbestrol (56-53-1,8053-00-7) → Dienol (13029-44-2,35495-11-5,76156-28-0,84-17-3,24705-65-5,24730-13-0)

Guidance literature:

With sodium hydroxide; oxygen;

DOI:10.1021/ja01620a072

Reference yield:

4,4'-((2E,4E)-hexa-2,4-diene-3,4-diyl)bis(methoxybenzene) (70244-13-2) → Dienol (13029-44-2,35495-11-5,76156-28-0,84-17-3,24705-65-5,24730-13-0)

Guidance literature:

With potassium hydroxide; at 220 ℃; isodienestrol;

DOI:10.1080/07315724.2002.10719192

Reference yield:

1-methoxy-4-(prop-1-yn-1-yl)benzene (2749-94-2) → Dienol (13029-44-2,35495-11-5,76156-28-0,84-17-3,24705-65-5,24730-13-0)

Guidance literature:

Multi-step reaction with 3 steps

1: Reaktion ueber mehrere Stufen

2: aqueous NaOH

3: ethanolic KOH / 220 °C

With potassium hydroxide; sodium hydroxide;

DOI:10.1080/07315724.2002.10719192

upstream raw materials:

diethyl ether

chloroform

diethylstilbestrol

lead(IV) tetraacetate

Downstream raw materials:

indenestrol A

hexestrol

dl-hexestrol

dienoestrol diacetate

Refernces

Dioxygen Transfer from 4a-Hydroperoxyflavin Anion. 2. Oxygen Transfer to the 10 Position of 9-Hydroxyphenanthrene Anions and to 3,5-Di-tert-butylcatechol Anion

10.1021/ja00533a028

The research investigates the reaction mechanisms of oxygen transfer from the peroxy anion of N5-ethyl-4a-hydroperoxy-3-methyllumiflavin (4a-FlEtO2-) to various phenolate anions, aiming to understand the underlying processes and provide insights into biomimetic reactions of flavoenzyme dioxygenase. The study found that 4a-FlEtO2- can transfer both oxygen atoms to phenolate anions, leading to the formation of specific products and regeneration of reduced flavin. Key chemicals involved include 4a-FlEtO2-, phenolate anions such as 3,5-di-tert-butylcatechol (VIII), 10-methyl-9-phenanthrol (Ib), and 10-ethoxy-9-phenanthrol (Ia), and their respective products like 3,5-di-tert-butyl-o-quinone (IX), 10-hydroxy-10-methyl-9,10-dihydro-9-phenanthrone (IIIb), and 9,10-phenanthrenequinone (V). The research concludes that the oxygen-donating intermediate formed from 4a-FlEtO2- is likely a dioxetane or an oxygen molecule loosely associated with the flavin, and the reaction efficiency of 4a-FlEtO2- exceeds that of molecular oxygen by a significant margin, indicating a unique and efficient oxygen transfer mechanism.

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