ChemSpider 2D Image | 3-[(10-Methyldodecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl henicosanoate | C49H94O6

3-[(10-Methyldodecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl henicosanoate

  • Molecular FormulaC49H94O6
  • Average mass779.267 Da
  • Monoisotopic mass778.705017 Da
  • ChemSpider ID59666841

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

3-[(10-Methyldodecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl henicosanoate [ACD/IUPAC Name]
3-[(10-Methyldodecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl-henicosanoat [German] [ACD/IUPAC Name]
Heneicosanoic acid, 3-[(10-methyl-1-oxododecyl)oxy]-2-[(10-methyl-1-oxoundecyl)oxy]propyl ester [ACD/Index Name]
Hénicosanoate de 3-[(10-méthyldodecanoyl)oxy]-2-[(10-méthylundecanoyl)oxy]propyle [French] [ACD/IUPAC Name]
(2S)-3-[(10-methyldodecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propyl henicosanoate
TG(21:0/i-12:0/a-13:0)[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: 736.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.4±3.0 kJ/mol
Flash Point: 279.3±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: 46
#Rule of 5 Violations: 2
ACD/LogP: 20.65
ACD/LogD (pH 5.5): 18.45
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 18.45
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: 33.9±3.0 dyne/cm
Molar Volume: 848.9±3.0 cm3

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