ChemSpider 2D Image | (3S,4S)-3-Methyl-1-oxo-3,4-dihydro-1H-isochromen-4-yl acetate | C12H12O4

(3S,4S)-3-Methyl-1-oxo-3,4-dihydro-1H-isochromen-4-yl acetate

  • Molecular FormulaC12H12O4
  • Average mass220.221 Da
  • Monoisotopic mass220.073563 Da
  • ChemSpider ID30651793

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4S)-3-Methyl-1-oxo-3,4-dihydro-1H-isochromen-4-yl acetate [ACD/IUPAC Name]
(3S,4S)-3-Methyl-1-oxo-3,4-dihydro-1H-isochromen-4-yl-acetat [German] [ACD/IUPAC Name]
1H-2-Benzopyran-1-one, 4-(acetyloxy)-3,4-dihydro-3-methyl-, (3S,4S)- [ACD/Index Name]
Acétate de (3S,4S)-3-méthyl-1-oxo-3,4-dihydro-1H-isochromén-4-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 350.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 177.7±26.3 °C
Index of Refraction: 1.546
Molar Refractivity: 56.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.95
ACD/KOC (pH 5.5): 307.14
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.95
ACD/KOC (pH 7.4): 307.14
Polar Surface Area: 53 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 177.4±5.0 cm3

Click to predict properties on the Chemicalize site


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