ChemSpider 2D Image | Caffeine-d3 (1-methyl-d3) | C8H7D3N4O2

Caffeine-d3 (1-methyl-d3)

  • Molecular FormulaC8H7D3N4O2
  • Average mass197.209 Da
  • Monoisotopic mass197.099213 Da
  • ChemSpider ID24533255

  • Non-standard isotope - Non-standard isotope

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(methyl-d3)- [ACD/Index Name]
26351-03-1 [RN]
3,7-Dimethyl-1-(2H3)methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3,7-Dimethyl-1-(2H3)methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3,7-Diméthyl-1-(2H3)méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
Caffeine-d3 (1-methyl-d3)
1,3,7-Trimethylxanthine
3,7-dihydro-3,7-dimethyl-1-(methyl-d3)-1H-purine-2,6-dione
CAFFEINE-D3

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

PubChem Substance ID 24277682 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 416.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.9±26.5 °C
Index of Refraction: 1.679
Molar Refractivity: 50.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.00
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.00
Polar Surface Area: 58 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 133.4±7.0 cm3

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