ChemSpider 2D Image | inositol nicotinate | C42H30N6O12

inositol nicotinate

  • Molecular FormulaC42H30N6O12
  • Average mass810.721 Da
  • Monoisotopic mass810.192200 Da
  • ChemSpider ID16736141
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

1,2,3,4,5,6-Cyclohexanehexayl hexanicotinate [ACD/IUPAC Name]
1,2,3,4,5,6-Cyclohexanhexayl-hexanicotinat [German] [ACD/IUPAC Name]
1160
229-485-9 [EINECS]
3-Pyridinecarboxylic acid, 1,2,3,4,5,6-cyclohexanehexayl ester [ACD/Index Name]
6556-11-2 [RN]
A99MK953KZ
Cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate
Dilcit
Dilexpal
More...

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

I2259_SIGMA [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 897.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.4±3.0 kJ/mol
Flash Point: 496.3±34.3 °C
Index of Refraction: 1.675
Molar Refractivity: 201.6±0.4 cm3
#H bond acceptors: 18
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4613.73
ACD/KOC (pH 5.5): 14490.02
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4735.35
ACD/KOC (pH 7.4): 14871.97
Polar Surface Area: 235 Å2
Polarizability: 79.9±0.5 10-24cm3
Surface Tension: 86.7±5.0 dyne/cm
Molar Volume: 537.0±5.0 cm3

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