ChemSpider 2D Image | Ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-[4-(octyloxy)phenyl]propanoate | C25H34O7

Ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-[4-(octyloxy)phenyl]propanoate

  • Molecular FormulaC25H34O7
  • Average mass446.533 Da
  • Monoisotopic mass446.230438 Da
  • ChemSpider ID29768291

More details:

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

3-[3-Hydroxy-6-(hydroxyméthyl)-4-oxo-4H-pyran-2-yl]-3-[4-(octyloxy)phényl]propanoate d'éthyle [French] [ACD/IUPAC Name]
4H-Pyran-2-propanoic acid, 3-hydroxy-6-(hydroxymethyl)-β-[4-(octyloxy)phenyl]-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-[4-(octyloxy)phenyl]propanoate [ACD/IUPAC Name]
Ethyl-3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-[4-(octyloxy)phenyl]propanoat [German] [ACD/IUPAC Name]
1351682-33-1 [RN]
ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(4-octoxyphenyl)propanoate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 633.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 210.0±25.0 °C
    Index of Refraction: 1.549
    Molar Refractivity: 120.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 6.44
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3616.46
    ACD/KOC (pH 5.5): 12254.13
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 2988.64
    ACD/KOC (pH 7.4): 10126.79
    Polar Surface Area: 102 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 378.2±3.0 cm3

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