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209683-39-6

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Basic Information
CAS No.: 209683-39-6
Name: 1,5-BIS(P-HEXYLOXYPHENYL)-1,4-PENTADIEN-3-ONE
Article Data: 1
Molecular Structure:
Molecular Structure of 209683-39-6 (1,5-BIS(P-HEXYLOXYPHENYL)-1,4-PENTADIEN-3-ONE)
Formula: C29H38O3
Molecular Weight: 434.61
Synonyms: 1,5-Bis[4-(hexyloxy)phenyl]penta-1,4-dien-3-one;1,5-Bis(p-hexyloxyphenyl)-1,4-pentadien-3-one;
Density: 1.02 g/cm3
Boiling Point: 592.665 °C at 760 mmHg
Flash Point: 305.232 °C
PSA: 35.53000
LogP: 7.90050
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Specification

The 1,4-Pentadien-3-one,1,5-bis[4-(hexyloxy)phenyl]-, with the CAS registry number 209683-39-6, is also known as 1,5-Bis(p-hexyloxyphenyl)-1,4-pentadien-3-one. This chemical's molecular formula is C29H38O3 and molecular weight is 434.61. What's more, its systematic name is 1,5-bis(4-hexoxyphenyl)penta-1,4-dien-3-one.

Physical properties of 1,4-Pentadien-3-one,1,5-bis[4-(hexyloxy)phenyl]- are: (1)ACD/LogP: 8.13; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.133; (4)ACD/LogD (pH 7.4): 8.133; (5)ACD/BCF (pH 5.5): 893457; (6)ACD/BCF (pH 7.4): 893457; (7)ACD/KOC (pH 5.5): 632918.438; (8)ACD/KOC (pH 7.4): 632918.438; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 137.318 cm3; (15)Molar Volume: 425.968 cm3; (16)Polarizability: 54.437×10-24cm3; (17)Surface Tension: 39.041 dyne/cm; (18)Density: 1.02 g/cm3; (19)Flash Point: 305.232 °C; (20)Enthalpy of Vaporization: 88.378 kJ/mol; (21)Boiling Point: 592.665 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCCCCOc1ccc(cc1)C=CC(=O)C=Cc2ccc(cc2)OCCCCCC
(2)InChI: InChI=1S/C29H38O3/c1-3-5-7-9-23-31-28-19-13-25(14-20-28)11-17-27(30)18-12-26-15-21-29(22-16-26)32-24-10-8-6-4-2/h11-22H,3-10,23-24H2,1-2H3
(3)InChIKey: XKEDONQIWMPPPP-UHFFFAOYSA-N