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70101-24-5

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Basic Information
CAS No.: 70101-24-5
Name: 1-O-Acetyl-3,4-bis-(4-acetoxyphenyl)-hexa-2,4-dien-1-ol
Molecular Structure:
Molecular Structure of 70101-24-5 (1-O-Acetyl-3,4-bis-(4-acetoxyphenyl)-hexa-2,4-dien-1-ol)
Formula: C24H24O6
Molecular Weight: 408.451
Synonyms: w-Acetoxy--dienestroldiacetate;w-Acetoxy-B-dienestroldiacetate;
Density: 1.164 g/cm3
Boiling Point: 538.9 °C at 760 mmHg
Flash Point: 232.2 °C
Appearance: Off-White Solid
PSA: 78.90000
LogP: 4.58720
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Specification

The 1-O-Acetyl-3,4-bis-(4-acetoxyphenyl)-hexa-2,4-dien-1-ol, with the CAS registry number 70101-24-5, is also known as Phenol, 4,4'-(1-(2-(acetyloxy)ethylidene)-2-ethylidene-1,2-ethanediyl)bis-, diacetate. It belongs to the product categories of Aromatics Compounds; Aromatics. This chemical's molecular formula is C24H24O6 and molecular weight is 408.44. What's more, its systematic name is called [(2Z,4Z)-1-(Acetyloxy)hexa-2,4-diene-3,4-diyl]dibenzene-4,1-diyl diacetate. It can be used as intermediate in the preparation of Diethylstilbestrol metabolites.

Physical properties about 1-O-Acetyl-3,4-bis-(4-acetoxyphenyl)-hexa-2,4-dien-1-ol are: (1)ACD/LogP: 4.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.7; (4)ACD/LogD (pH 7.4): 4.7; (5)ACD/BCF (pH 5.5): 2183.23; (6)ACD/BCF (pH 7.4): 2183.23; (7)ACD/KOC (pH 5.5): 8545.23; (8)ACD/KOC (pH 7.4): 8545.23; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 78.9 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 113.24 cm3; (15)Molar Volume: 350.7 cm3; (16)Surface Tension: 42.6 dyne/cm; (17)Density: 1.164 g/cm3; (18)Flash Point: 232.2 °C; (19)Enthalpy of Vaporization: 81.62 kJ/mol; (20)Boiling Point: 538.9 °C at 760 mmHg; (21)Vapour Pressure: 1.11E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C)Oc1ccc(cc1)\C(=C\COC(C)=O)C(=C\C)/c2ccc(OC(C)=O)cc2
(2) InChI: InChI=1/C24H24O6/c1-5-23(19-6-10-21(11-7-19)29-17(3)26)24(14-15-28-16(2)25)20-8-12-22(13-9-20)30-18(4)27/h5-14H,15H2,1-4H3/b23-5-,24-14-
(3) InChIKey: IXMLDOABYANMNR-LRFLAKLXBN