ChemSpider 2D Image | 3-{4-[2-(2-{2-[4-(2,4,6-Cycloheptatrien-1-yl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}propyl 1-adamantanecarboxylate | C39H48O6

3-{4-[2-(2-{2-[4-(2,4,6-Cycloheptatrien-1-yl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}propyl 1-adamantanecarboxylate

  • Molecular FormulaC39H48O6
  • Average mass612.795 Da
  • Monoisotopic mass612.345093 Da
  • ChemSpider ID9461399

More details:

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

1-Adamantanecarboxylate de 3-{4-[2-(2-{2-[4-(2,4,6-cycloheptatrién-1-yl)phénoxy]éthoxy}éthoxy)éthoxy]phényl}propyle [French] [ACD/IUPAC Name]
3-{4-[2-(2-{2-[4-(2,4,6-Cycloheptatrien-1-yl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}propyl 1-adamantanecarboxylate [ACD/IUPAC Name]
3-{4-[2-(2-{2-[4-(2,4,6-Cycloheptatrien-1-yl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}propyl-1-adamantancarboxylat [German] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-[4-[2-[2-[2-[4-(2,4,6-cycloheptatrien-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]propyl ester [ACD/Index Name]
3-{4-[2-(2-{2-[4-(cyclohepta-2,4,6-trien-1-yl)phenoxy]ethoxy}ethoxy)ethoxy]phenyl}propyl adamantane-1-carboxylate
764687-73-2 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 718.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 293.4±32.9 °C
Index of Refraction: 1.575
Molar Refractivity: 175.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 8.44
ACD/LogD (pH 5.5): 7.81
ACD/BCF (pH 5.5): 506586.09
ACD/KOC (pH 5.5): 421659.94
ACD/LogD (pH 7.4): 7.81
ACD/BCF (pH 7.4): 506586.09
ACD/KOC (pH 7.4): 421659.94
Polar Surface Area: 63 Å2
Polarizability: 69.7±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 532.0±3.0 cm3

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