Phenol,4,4'-(1,2-diethyl-3-methyl-1,3-propanediyl)bis- supplier

Name
Benzestrol
EINECS
CAS No. 85-95-0
Density 1.063 g/cm³
Solubility
Melting Point 162-166°
Formula C₂₀H₂₆O₂
Boiling Point 431.4 °C at 760 mmHg
Molecular Weight 298.425
Flash Point 192.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzestrol(6CI);Phenol, 4,4'-(1,2-diethyl-3-methyltrimethylene)di- (7CI,8CI);3-Ethyl-2,4-bis(p-hydroxyphenyl)hexane;4,4'-(1,2-Diethyl-3-methyltrimethylene)diphenol;Benzoestrol;Chemestrogen;NSC408889;Octestrol;Octoestrol;Octofollin;Oktestrol;
PSA 40.46000
LogP 5.42130

Synthetic route

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

: 85-95-0
3-ethyl-2,4-bis-(4-hydroxy-phenyl)-hexane

Conditions

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;

: 85-95-0
3-ethyl-2,4-bis-(4-hydroxy-phenyl)-hexane

: 98-88-4
benzoyl chloride

: 5928-85-8
3-ethyl-2,4-bis-(4-benzoyloxy-phenyl)-hexane

Conditions

Conditions	Yield
With sulfuric acid

: 85-95-0
3-ethyl-2,4-bis-(4-hydroxy-phenyl)-hexane

: 123-62-6
propionic acid anhydride

: 5928-86-9
3-ethyl-2,4-bis-(4-propionyloxy-phenyl)-hexane

Conditions

Conditions	Yield
With sodium proprionate

: 85-95-0
3-ethyl-2,4-bis-(4-hydroxy-phenyl)-hexane

: 112-67-4
n-hexadecanoyl chloride

: 5987-84-8
3-ethyl-2,4-bis-(4-palmitoyloxy-phenyl)-hexane

Conditions

Conditions	Yield
With pyridine
With pyridine

Phenol,4,4'-(1,2-diethyl-3-methyl-1,3-propanediyl)bis- Specification

The Phenol,4,4'-(1,2-diethyl-3-methyl-1,3-propanediyl)bis-, with the CAS registry number 85-95-0, has the systematic name of 4,4'-(3-ethylhexane-2,4-diyl)diphenol. It belongs to the following product categories: Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals. And the molecular formula of this chemical is C₂₀H₂₆O₂. In addition, it is a nonsteroidal estrogen antagonist.

The physical properties of Phenol,4,4'-(1,2-diethyl-3-methyl-1,3-propanediyl)bis- are as following: (1)ACD/LogP: 5.72; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.72; (4)ACD/LogD (pH 7.4): 5.72; (5)ACD/BCF (pH 5.5): 13030.02; (6)ACD/BCF (pH 7.4): 12980.44; (7)ACD/KOC (pH 5.5): 30694.46; (8)ACD/KOC (pH 7.4): 30577.68; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 91.81 cm³; (15)Molar Volume: 280.7 cm³; (16)Polarizability: 36.39×10^-24cm³; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.063 g/cm³; (19)Flash Point: 192.8 °C; (20)Enthalpy of Vaporization: 71.35 kJ/mol; (21)Boiling Point: 431.4 °C at 760 mmHg; (22)Vapour Pressure: 4.78E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccc(cc1)C(C(CC)C(c2ccc(O)cc2)C)CC
(2)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
(3)InChIKey: DUTFBSAKKUNBAL-UHFFFAOYAS

Product Name

Benzestrol

Synthetic route

Phenol,4,4'-(1,2-diethyl-3-methyl-1,3-propanediyl)bis- Specification

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