ChemSpider 2D Image | 1-[(18-Methylnonadecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]-2-propanyl docosanoate | C60H116O6

1-[(18-Methylnonadecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]-2-propanyl docosanoate

  • Molecular FormulaC60H116O6
  • Average mass933.559 Da
  • Monoisotopic mass932.877197 Da
  • ChemSpider ID59666580

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[(18-Methylnonadecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]-2-propanyl docosanoate [ACD/IUPAC Name]
1-[(18-Methylnonadecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]-2-propanyl-docosanoat [German] [ACD/IUPAC Name]
Docosanoate de 1-[(18-méthylnonadecanoyl)oxy]-3-[(13-méthyltetradecanoyl)oxy]-2-propanyle [French] [ACD/IUPAC Name]
Docosanoic acid, 2-[(18-methyl-1-oxononadecyl)oxy]-1-[[(13-methyl-1-oxotetradecyl)oxy]methyl]ethyl ester [ACD/Index Name]
(2S)-1-[(18-methylnonadecanoyl)oxy]-3-[(13-methyltetradecanoyl)oxy]propan-2-yl docosanoate
TG(i-20:0/22:0/i-15:0)

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: 834.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.2±3.0 kJ/mol
Flash Point: 303.7±25.2 °C
Index of Refraction: 1.466
Molar Refractivity: 285.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 57
#Rule of 5 Violations: 2
ACD/LogP: 26.49
ACD/LogD (pH 5.5): 23.86
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 23.86
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 79 Å2
Polarizability: 113.1±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 1030.5±3.0 cm3

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