ChemSpider 2D Image | 1,2,3,4,5,6-Cyclohexanehexayl hexanicotinate | C42H30N6O12

1,2,3,4,5,6-Cyclohexanehexayl hexanicotinate

  • Molecular FormulaC42H30N6O12
  • Average mass810.721 Da
  • Monoisotopic mass810.192200 Da
  • ChemSpider ID3589

More details:

Featured data source
The Merck Index Online

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

(1r,2R,3S,4s,5R,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate
1,2,3,4,5,6-Cyclohexanehexayl hexanicotinate [ACD/IUPAC Name]
1,2,3,4,5,6-Cyclohexanhexayl-hexanicotinat [German] [ACD/IUPAC Name]
2,3,4,5,6-Pentakis((3-pyridinylcarbonyl)oxy)cyclohexyl nicotinate
3-Pyridinecarboxylic acid, 1,2,3,4,5,6-cyclohexanehexayl ester [ACD/Index Name]
Cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate
Hexanicotinate de 1,2,3,4,5,6-cyclohexanehexayle [French] [ACD/IUPAC Name]
inositoli nicotinas [Latin] [INN]
1,2,3,54,6 Cyclohexanehexol hexanicotinate
471091 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS124748 [DBID]
AIDS-124748 [DBID]
BRN 0077649 [DBID]
CHEBI:31699 [DBID]
CHEBI:33064 [DBID]
D01813 [DBID]
NSC 49506 [DBID]
NSC49506 [DBID]
NSC81283 [DBID]
Win 9154 [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: 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

Click to predict properties on the Chemicalize site


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