ChemSpider 2D Image | (1E,6E)-1-(4-Hydroxy-3-methoxyphenyl)-7-{4-hydroxy-3-[(~2~H_3_)methyloxy](~2~H_3_)phenyl}-1,6-heptadiene-3,5-dione | C21H14D6O6

(1E,6E)-1-(4-Hydroxy-3-methoxyphenyl)-7-{4-hydroxy-3-[(2H3)methyloxy](2H3)phenyl}-1,6-heptadiene-3,5-dione

  • Molecular FormulaC21H14D6O6
  • Average mass374.417 Da
  • Monoisotopic mass374.163635 Da
  • ChemSpider ID114989605
  • Double-bond stereo - Double-bond stereo

    Non-standard isotope - Non-standard isotope


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1E,6E)-1-(4-Hydroxy-3-methoxyphenyl)-7-{4-hydroxy-3-[(2H3)methyloxy](2H3)phenyl}-1,6-heptadien-3,5-dion [German] [ACD/IUPAC Name]
(1E,6E)-1-(4-Hydroxy-3-methoxyphenyl)-7-{4-hydroxy-3-[(2H3)methyloxy](2H3)phenyl}-1,6-heptadiene-3,5-dione [ACD/IUPAC Name]
(1E,6E)-1-(4-Hydroxy-3-méthoxyphényl)-7-{4-hydroxy-3-[(2H3)méthyloxy](2H3)phényl}-1,6-heptadiène-3,5-dione [French] [ACD/IUPAC Name]
1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-5-(methyl-d3-oxy)phenyl-2,3,6-d3]-, (1E,6E)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 591.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 208.9±23.6 °C
Index of Refraction: 1.643
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.05
ACD/KOC (pH 5.5): 588.53
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 40.49
ACD/KOC (pH 7.4): 457.87
Polar Surface Area: 93 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 287.9±3.0 cm3

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