ChemSpider 2D Image | 3-[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]-4-hydroxy-6-methyl-2H-pyran-2-one | C16H12O6

3-[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]-4-hydroxy-6-methyl-2H-pyran-2-one

  • Molecular FormulaC16H12O6
  • Average mass300.263 Da
  • Monoisotopic mass300.063385 Da
  • ChemSpider ID22870645
  • Double-bond stereo - Double-bond stereo


More details:






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

2H-Pyran-2-one, 3-[(2E)-3-(1,3-benzodioxol-5-yl)-1-oxo-2-propen-1-yl]-4-hydroxy-6-methyl- [ACD/Index Name]
3-[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]-4-hydroxy-6-methyl-2H-pyran-2-on [German] [ACD/IUPAC Name]
3-[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]-4-hydroxy-6-methyl-2H-pyran-2-one [ACD/IUPAC Name]
3-[(2E)-3-(1,3-Benzodioxol-5-yl)-2-propenoyl]-4-hydroxy-6-méthyl-2H-pyran-2-one [French] [ACD/IUPAC Name]
(E)-3-(3-(benzo[d][1,3]dioxol-5-yl)acryloyl)-4-hydroxy-6-methyl-2H-pyran-2-one
1549997-05-8 [RN]
3-[3-(1,3-benzodioxol-5-yl)acryloyl]-4-hydroxy-6-methyl-2H-pyran-2-one
C16H12O6

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

Density: 1.5±0.1 g/cm3
Boiling Point: 470.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 176.7±22.2 °C
Index of Refraction: 1.678
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 5.34
ACD/KOC (pH 5.5): 81.25
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.52
Polar Surface Area: 82 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 202.8±3.0 cm3

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