ChemSpider 2D Image | 2-[(9Z,12Z)-9,12-Heptadecadienoyloxy]-3-(palmitoyloxy)propyl stearate | C54H100O6

2-[(9Z,12Z)-9,12-Heptadecadienoyloxy]-3-(palmitoyloxy)propyl stearate

  • Molecular FormulaC54H100O6
  • Average mass845.368 Da
  • Monoisotopic mass844.752014 Da
  • ChemSpider ID7822976

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-[(9Z,12Z)-9,12-Heptadecadienoyloxy]-3-(palmitoyloxy)propyl stearate [ACD/IUPAC Name]
2-[(9Z,12Z)-9,12-Heptadecadienoyloxy]-3-(palmitoyloxy)propylstearat [German] [ACD/IUPAC Name]
Octadecanoic acid, 2-[[(9Z,12Z)-1-oxo-9,12-heptadecadien-1-yl]oxy]-3-[(1-oxohexadecyl)oxy]propyl ester [ACD/Index Name]
Stéarate de 2-[(9Z,12Z)-9,12-heptadecadienoyloxy]-3-(palmitoyloxy)propyle [French] [ACD/IUPAC Name]
1-hexadecanoyl-2-(9Z,12Z-heptadecadienoyl)-3-octadecanoyl-sn-glycerol
TG(16:0/17:2(9Z,12Z)/18:0)[iso6]
TG(16:0/17:2/18:0)[iso6]
TG(16:017:218:0)
TG(51:2)

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

LMGL03010058 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 792.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.3±3.0 kJ/mol
Flash Point: 296.1±27.4 °C
Index of Refraction: 1.473
Molar Refractivity: 257.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 51
#Rule of 5 Violations: 2
ACD/LogP: 22.64
ACD/LogD (pH 5.5): 20.75
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 20.75
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 79 Å2
Polarizability: 102.1±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 918.0±3.0 cm3

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