ChemSpider 2D Image | (2S)-1-[(9E)-9-Hexadecenoyloxy]-3-hydroxy-2-propanyl (9E,12E)-9,12-octadecadienoate | C37H66O5

(2S)-1-[(9E)-9-Hexadecenoyloxy]-3-hydroxy-2-propanyl (9E,12E)-9,12-octadecadienoate

  • Molecular FormulaC37H66O5
  • Average mass590.917 Da
  • Monoisotopic mass590.491028 Da
  • ChemSpider ID59697306

  • 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

(2S)-1-[(9E)-9-Hexadecenoyloxy]-3-hydroxy-2-propanyl (9E,12E)-9,12-octadecadienoate [ACD/IUPAC Name]
(2S)-1-[(9E)-9-Hexadecenoyloxy]-3-hydroxy-2-propanyl-(9E,12E)-9,12-octadecadienoat [German] [ACD/IUPAC Name]
(9E,12E)-9,12-Octadécadiénoate de (2S)-1-[(9E)-9-hexadecenoyloxy]-3-hydroxy-2-propanyle [French] [ACD/IUPAC Name]
9,12-Octadecadienoic acid, (1S)-2-hydroxy-1-[[[(9E)-1-oxo-9-hexadecen-1-yl]oxy]methyl]ethyl ester, (9E,12E)- [ACD/Index Name]
(2S)-1-(hexadec-9-enoyloxy)-3-hydroxypropan-2-yl octadeca-9,12-dienoate
DG(16:1(9Z)/18:2(9Z,12Z)/0:0)

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

Density: 0.9±0.1 g/cm3
Boiling Point: 649.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±6.0 kJ/mol
Flash Point: 183.4±22.2 °C
Index of Refraction: 1.484
Molar Refractivity: 178.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 33
#Rule of 5 Violations: 2
ACD/LogP: 13.85
ACD/LogD (pH 5.5): 11.94
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.94
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 73 Å2
Polarizability: 70.8±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 625.0±3.0 cm3

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