ChemSpider 2D Image | 6-Hydroxy-3,4,5-trimethyl-8-oxo-4,8-dihydro-3H-isochromene-7-carboxylic acid | C13H14O5

6-Hydroxy-3,4,5-trimethyl-8-oxo-4,8-dihydro-3H-isochromene-7-carboxylic acid

  • Molecular FormulaC13H14O5
  • Average mass250.247 Da
  • Monoisotopic mass250.084122 Da
  • ChemSpider ID29786146

More details:






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

3H-2-Benzopyran-7-carboxylic acid, 4,8-dihydro-6-hydroxy-3,4,5-trimethyl-8-oxo- [ACD/Index Name]
6-Hydroxy-3,4,5-trimethyl-8-oxo-4,8-dihydro-3H-isochromen-7-carbonsäure [German] [ACD/IUPAC Name]
6-Hydroxy-3,4,5-trimethyl-8-oxo-4,8-dihydro-3H-isochromene-7-carboxylic acid [ACD/IUPAC Name]
Acide 6-hydroxy-3,4,5-triméthyl-8-oxo-4,8-dihydro-3H-isochromène-7-carboxylique [French] [ACD/IUPAC Name]
(3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid
1603-55-0 [RN]
518-75-2 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 434.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±6.0 kJ/mol
Flash Point: 167.5±22.2 °C
Index of Refraction: 1.596
Molar Refractivity: 61.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -2.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 181.5±5.0 cm3

Click to predict properties on the Chemicalize site






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