ChemSpider 2D Image | 3-[(14-Methylhexadecanoyl)oxy]-2-(octanoyloxy)propyl henicosanoate | C49H94O6

3-[(14-Methylhexadecanoyl)oxy]-2-(octanoyloxy)propyl henicosanoate

  • Molecular FormulaC49H94O6
  • Average mass779.267 Da
  • Monoisotopic mass778.705017 Da
  • ChemSpider ID59666831

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

3-[(14-Methylhexadecanoyl)oxy]-2-(octanoyloxy)propyl henicosanoate [ACD/IUPAC Name]
3-[(14-Methylhexadecanoyl)oxy]-2-(octanoyloxy)propyl-henicosanoat [German] [ACD/IUPAC Name]
Heneicosanoic acid, 3-[(14-methyl-1-oxohexadecyl)oxy]-2-[(1-oxooctyl)oxy]propyl ester [ACD/Index Name]
Hénicosanoate de 3-[(14-méthylhexadecanoyl)oxy]-2-(octanoyloxy)propyle [French] [ACD/IUPAC Name]
(2S)-3-[(14-methylhexadecanoyl)oxy]-2-(octanoyloxy)propyl henicosanoate
TG(21:0/8:0/a-17:0)[rac]

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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 738.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.8±3.0 kJ/mol
Flash Point: 280.2±23.8 °C
Index of Refraction: 1.464
Molar Refractivity: 234.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 47
#Rule of 5 Violations: 2
ACD/LogP: 20.83
ACD/LogD (pH 5.5): 19.09
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 19.09
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 79 Å2
Polarizability: 92.9±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 848.6±3.0 cm3

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