ChemSpider 2D Image | aspyrone | C9H12O4

aspyrone

  • Molecular FormulaC9H12O4
  • Average mass184.189 Da
  • Monoisotopic mass184.073563 Da
  • ChemSpider ID29271947

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5R,6S)-5-Hydroxy-6-methyl-3-[(2S,3S)-3-methyl-2-oxiranyl]-5,6-dihydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(5R,6S)-5-Hydroxy-6-methyl-3-[(2S,3S)-3-methyl-2-oxiranyl]-5,6-dihydro-2H-pyran-2-one [ACD/IUPAC Name]
(5R,6S)-5-Hydroxy-6-méthyl-3-[(2S,3S)-3-méthyl-2-oxiranyl]-5,6-dihydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
17398-00-4 [RN]
2H-Pyran-2-one, 5,6-dihydro-5-hydroxy-6-methyl-3-[(2S,3S)-3-methyloxiranyl]-, (5R,6S)- [ACD/Index Name]
aspyrone
1932570-31-4 [RN]
MFCD14635403

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 383.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±6.0 kJ/mol
    Flash Point: 159.3±21.4 °C
    Index of Refraction: 1.544
    Molar Refractivity: 44.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.61
    ACD/LogD (pH 5.5): -0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.64
    ACD/LogD (pH 7.4): -0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.64
    Polar Surface Area: 59 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 140.2±3.0 cm3

    Click to predict properties on the Chemicalize site


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