ChemSpider 2D Image | [(4Z)-4-(4-Fluorobenzylidene)-2-(hydroxymethyl)-5-oxotetrahydro-2-furanyl]methyl 2-ethylhexanoate | C21H27FO5

[(4Z)-4-(4-Fluorobenzylidene)-2-(hydroxymethyl)-5-oxotetrahydro-2-furanyl]methyl 2-ethylhexanoate

  • Molecular FormulaC21H27FO5
  • Average mass378.435 Da
  • Monoisotopic mass378.184265 Da
  • ChemSpider ID23330702

  • Double-bond stereo - Double-bond stereo

More details:

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

[(4Z)-4-(4-Fluorbenzyliden)-2-(hydroxymethyl)-5-oxotetrahydro-2-furanyl]methyl-2-ethylhexanoat [German] [ACD/IUPAC Name]
[(4Z)-4-(4-Fluorobenzylidene)-2-(hydroxymethyl)-5-oxotetrahydro-2-furanyl]methyl 2-ethylhexanoate [ACD/IUPAC Name]
2-Éthylhexanoate de [(4Z)-4-(4-fluorobenzylidène)-2-(hydroxyméthyl)-5-oxotétrahydro-2-furanyl]méthyle [French] [ACD/IUPAC Name]
Hexanoic acid, 2-ethyl-, [(4Z)-4-[(4-fluorophenyl)methylene]tetrahydro-2-(hydroxymethyl)-5-oxo-2-furanyl]methyl ester [ACD/Index Name]
[(4Z)-4-(4-fluorobenzylidene)-2-(hydroxymethyl)-5-oxotetrahydrofuran-2-yl]methyl 2-ethylhexanoate
CHEMBL518347
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL518347/
rac-(E/Z)-(4-(4-fluorobenzylidene)-2-(hydroxymethyl)-5-oxo-tetrahydrofuran-2-yl)methyl 2-ethylhexanoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.2±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 240.6±25.7 °C
Index of Refraction: 1.536
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1080.55
ACD/KOC (pH 5.5): 5165.16
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1080.55
ACD/KOC (pH 7.4): 5165.16
Polar Surface Area: 73 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 322.2±3.0 cm3

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