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| CAS No.: | 85-95-0 |
|---|---|
| Name: | Benzestrol |
| Molecular Structure: | |
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| Formula: | C20H26O2 |
| Molecular Weight: | 298.425 |
| 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; |
| Density: | 1.063 g/cm3 |
| Melting Point: | 162-166° |
| Boiling Point: | 431.4 °C at 760 mmHg |
| Flash Point: | 192.8 °C |
| PSA: | 40.46000 |
| LogP: | 5.42130 |
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 90221-55-92-bromo-5-methylbenzaldehyde
- 885590-99-82,3-DIFLUORO-4-IODOBENZALDEHYDE
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
- 911112-05-55-Iodo-3-(trifluoromethyl)-2-pyridinamine
- 886364-50-71-(5-Bromo-2-pyridinyl)-2,2,2-trifluoroethanone
| 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 | 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 | 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 | Yield |
|---|---|
| With pyridine | |
| With pyridine |
- Total:17 Page 1 of 1 1
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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