ChemSpider 2D Image | Ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]heptanoate | C15H22O6

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

  • Molecular FormulaC15H22O6
  • Average mass298.332 Da
  • Monoisotopic mass298.141632 Da
  • ChemSpider ID29768415

More details:

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

3-[3-Hydroxy-6-(hydroxyméthyl)-4-oxo-4H-pyran-2-yl]heptanoate d'éthyle [French] [ACD/IUPAC Name]
4H-Pyran-2-propanoic acid, β-butyl-3-hydroxy-6-(hydroxymethyl)-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]heptanoate [ACD/IUPAC Name]
Ethyl-3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]heptanoat [German] [ACD/IUPAC Name]
1351682-98-8 [RN]
ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]heptanoate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 485.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±6.0 kJ/mol
    Flash Point: 176.9±22.2 °C
    Index of Refraction: 1.527
    Molar Refractivity: 75.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.85
    ACD/KOC (pH 5.5): 284.62
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 16.65
    ACD/KOC (pH 7.4): 251.48
    Polar Surface Area: 93 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 244.8±3.0 cm3

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