85-95-0

Basic information

• Product Name: Benzestrol
• Synonyms: Benzestrol;Benzoestrol;3-Ethyl-2,4-bis(p-hydroxyphenyl)hexane;4,4'-(1,2-Diethyl-3-methyl-1,3-propanediyl)bisphenol;Chemestrogen;NSC 408889;Octestrol;Octoestrol
• CAS NO: 85-95-0
• Molecular Formula: C20H26O2
• Molecular Weight: 298.42
• Product Categories: Aromatics;Intermediates & Fine Chemicals;Pharmaceuticals
• Mol File: 85-95-0.mol
• Article Data: 0

Chemical Properties

• Melting Point: 162-166°
• Boiling Point: 399.83°C (rough estimate)
• Flash Point: 192.8 °C
• Appearance: /
• Density: 1.0104 (rough estimate)
• Vapor Pressure: 4.78E-08mmHg at 25°C
• Refractive Index: 1.5680 (estimate)
• Storage Temp.: Refrigerator
• Solubility: Ethyl Acetate (Slightly), Methanol (Slightly)
• CAS DataBase Reference: Benzestrol(CAS DataBase Reference)
• NIST Chemistry Reference: Benzestrol(85-95-0)
• EPA Substance Registry System: Benzestrol(85-95-0)

Safety Data

• Hazardous Substances Data: 85-95-0(Hazardous Substances Data)

Usage

Chemical Properties

White Solid

Uses

A nonsteroidal estrogen antagonist.

InChI:InChI=1/C20H26O2/c1-4-19(14(3)15-6-10-17(21)11-7-15)20(5-2)16-8-12-18(22)13-9-16/h6-14,19-22H,4-5H2,1-3H3

Synthetic route

3-ethyl-2,4-bis-(4-methoxy-phenyl)-hexane (131-87-3) → 3-ethyl-2,4-bis-(4-hydroxy-phenyl)-hexane (85-95-0)

Conditions	Yield
With potassium hydroxide at 200℃;
With potassium hydroxide at 200℃; optically inactive substance of mp: 162 degree;
With potassium hydroxide at 200℃; optically inactive substance of mp: 144 degree;

3-ethyl-2,4-bis-(4-hydroxy-phenyl)-hexane (85-95-0) + benzoyl chloride (98-88-4) → 3-ethyl-2,4-bis-(4-benzoyloxy-phenyl)-hexane (5928-85-8)

Conditions	Yield
With sulfuric acid

3-ethyl-2,4-bis-(4-hydroxy-phenyl)-hexane (85-95-0) + propionic acid anhydride (123-62-6) → 3-ethyl-2,4-bis-(4-propionyloxy-phenyl)-hexane (5928-86-9)

Conditions	Yield
With sodium proprionate

3-ethyl-2,4-bis-(4-hydroxy-phenyl)-hexane (85-95-0) + n-hexadecanoyl chloride (112-67-4) → 3-ethyl-2,4-bis-(4-palmitoyloxy-phenyl)-hexane (5987-84-8)

Conditions	Yield
With pyridine
With pyridine

Upstream product

• 131-87-3 3-ethyl-2,4-bis-(4-methoxy-phenyl)-hexane 

Downstream Products

• 5928-85-8 3-ethyl-2,4-bis-(4-benzoyloxy-phenyl)-hexane 
• 5928-86-9 3-ethyl-2,4-bis-(4-propionyloxy-phenyl)-hexane 
• 5987-84-8 3-ethyl-2,4-bis-(4-palmitoyloxy-phenyl)-hexane