ChemSpider 2D Image | 4-{[2-Hydroxy-3-(stearoyloxy)propoxy]carbonyl}isophthalic acid | C30H46O9

4-{[2-Hydroxy-3-(stearoyloxy)propoxy]carbonyl}isophthalic acid

  • Molecular FormulaC30H46O9
  • Average mass550.681 Da
  • Monoisotopic mass550.314209 Da
  • ChemSpider ID21164593

More details:

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

1,2,4-Benzenetricarboxylic acid, 1-[2-hydroxy-3-[(1-oxooctadecyl)oxy]propyl] ester [ACD/Index Name]
1-[2-Hydroxy-3-[(1-oxooctadecyl)oxy]propyl] 1,2,4-benzenetricarboxylate
285-451-3 [EINECS]
4-{[2-Hydroxy-3-(stearoyloxy)propoxy]carbonyl}isophthalic acid [ACD/IUPAC Name]
4-{[2-Hydroxy-3-(stearoyloxy)propoxy]carbonyl}isophthalsäure [German] [ACD/IUPAC Name]
85098-97-1 [RN]
Acide 4-{[2-hydroxy-3-(stearoyloxy)propoxy]carbonyl}isophtalique [French] [ACD/IUPAC Name]
1-[2-hydroxy-3-[(1-oxooctadecyl)oxy]propyl] dihydrogen benzene-1,2,4-tricarboxylate
4-{[2-HYDROXY-3-(OCTADECANOYLOXY)PROPOXY]CARBONYL}BENZENE-1,3-DICARBOXYLIC ACID

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

Density: 1.1±0.1 g/cm3
Boiling Point: 712.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±3.0 kJ/mol
Flash Point: 222.5±26.4 °C
Index of Refraction: 1.523
Molar Refractivity: 147.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 2
ACD/LogP: 9.16
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 1098.30
ACD/KOC (pH 5.5): 431.35
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 505.79
ACD/KOC (pH 7.4): 198.64
Polar Surface Area: 147 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 483.9±3.0 cm3

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