ChemSpider 2D Image | 1-(Hydroxymethyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C8H10N4O3

1-(Hydroxymethyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC8H10N4O3
  • Average mass210.190 Da
  • Monoisotopic mass210.075287 Da
  • ChemSpider ID21782229

More details:

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

1-Hydroxymethyl-3,7-dimethyl-3,7-dihydropurine-2,6-dione
1-(Hydroxymethyl)-3,7-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1-(Hydroxymethyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1-(Hydroxyméthyl)-3,7-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 3,7-dihydro-1-(hydroxymethyl)-3,7-dimethyl- [ACD/Index Name]
caffeinol

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

Density: 1.6±0.1 g/cm3
Boiling Point: 487.1±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 248.4±30.4 °C
Index of Refraction: 1.710
Molar Refractivity: 51.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.93
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.82
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.82
Polar Surface Area: 79 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 67.9±7.0 dyne/cm
Molar Volume: 131.6±7.0 cm3

Click to predict properties on the Chemicalize site


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