ChemSpider 2D Image | 4-Hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methyl-3-oxo-2-hexanyl]-2H-pyran-2-one | C14H20O4

4-Hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methyl-3-oxo-2-hexanyl]-2H-pyran-2-one

  • Molecular FormulaC14H20O4
  • Average mass252.306 Da
  • Monoisotopic mass252.136154 Da
  • ChemSpider ID29328241
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2H-Pyran-2-one, 6-[(1S,3S)-1,3-dimethyl-2-oxopentyl]-4-hydroxy-3,5-dimethyl- [ACD/Index Name]
4-Hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methyl-3-oxo-2-hexanyl]-2H-pyran-2-on [German] [ACD/IUPAC Name]
4-Hydroxy-3,5-dimethyl-6-[(2S,4S)-4-methyl-3-oxo-2-hexanyl]-2H-pyran-2-one [ACD/IUPAC Name]
4-Hydroxy-3,5-diméthyl-6-[(2S,4S)-4-méthyl-3-oxo-2-hexanyl]-2H-pyran-2-one [French] [ACD/IUPAC Name]
6-[(1S,3S)-1,3-dimethyl-2-oxopentyl]-4-hydroxy-3,5-dimethyl-2H-pyran-2-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 367.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.0±6.0 kJ/mol
Flash Point: 131.2±21.4 °C
Index of Refraction: 1.510
Molar Refractivity: 67.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 6.88
ACD/KOC (pH 5.5): 110.59
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.60
Polar Surface Area: 64 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 225.2±3.0 cm3

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