ChemSpider 2D Image | 4-[(2-Ethylhexyl)oxy]-2-{2-[(2-ethylhexyl)oxy]-2-oxoethyl}-2-hydroxy-4-oxobutanoic acid | C22H40O7

4-[(2-Ethylhexyl)oxy]-2-{2-[(2-ethylhexyl)oxy]-2-oxoethyl}-2-hydroxy-4-oxobutanoic acid

  • Molecular FormulaC22H40O7
  • Average mass416.549 Da
  • Monoisotopic mass416.277405 Da
  • ChemSpider ID57511177

More details:






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

1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,3-bis(2-ethylhexyl) ester [ACD/Index Name]
4-[(2-Ethylhexyl)oxy]-2-{2-[(2-ethylhexyl)oxy]-2-oxoethyl}-2-hydroxy-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(2-Ethylhexyl)oxy]-2-{2-[(2-ethylhexyl)oxy]-2-oxoethyl}-2-hydroxy-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-[(2-éthylhexyl)oxy]-2-{2-[(2-éthylhexyl)oxy]-2-oxoéthyl}-2-hydroxy-4-oxobutanoïque [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 542.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.3±6.0 kJ/mol
Flash Point: 174.3±23.6 °C
Index of Refraction: 1.476
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 7.10
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 34.26
ACD/KOC (pH 5.5): 65.71
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 5.14
ACD/KOC (pH 7.4): 9.87
Polar Surface Area: 110 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 391.6±3.0 cm3

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