ChemSpider 2D Image | Caffeine-d9 | C8HD9N4O2

Caffeine-d9

  • Molecular FormulaC8HD9N4O2
  • Average mass203.246 Da
  • Monoisotopic mass203.136871 Da
  • ChemSpider ID23935581

  • Non-standard isotope - Non-standard isotope

More details:

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

1,3,7-Trimethyl-d9-xanthine
1,3,7-Tris[(2H3)methyl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3,7-Tris[(2H3)methyl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3,7-Tris[(2H3)méthyl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-tri(methyl-d3)- [ACD/Index Name]
72238-85-8 [RN]
Caffeine-(trimethyl-d9)
Caffeine-d9
MFCD06658615
1,3,7-Trimethylxanthine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-20154 [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

Click to predict properties on the Chemicalize site


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