ChemSpider 2D Image | Tocopherol nicotinate | C35H53NO3

Tocopherol nicotinate

  • Molecular FormulaC35H53NO3
  • Average mass535.800 Da
  • Monoisotopic mass535.402527 Da
  • ChemSpider ID26036
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(±)-α-tocopherol nicotinate
(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl nicotinate [ACD/IUPAC Name]
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl pyridine-3-carboxylate
(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-yl-nicotinat [German] [ACD/IUPAC Name]
[2R-2R*(4R*,8R*)]-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol nicotinate
256-101-7 [EINECS]
257-501-4 [EINECS]
3-Pyridinecarboxylic acid, (2R)-3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl ester [ACD/Index Name]
43119-47-7 [RN]
MFCD03548047 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

QCP2FMP7I8 [DBID]
UNII:QCP2FMP7I8 [DBID]
WI1J5UCY5C [DBID]
BRN 0466142 [DBID]
C12981 [DBID]
D01530 [DBID]
T5134_SIGMA [DBID]
UNII:WI1J5UCY5C [DBID]
UNII-QCP2FMP7I8 [DBID]
UNII-WI1J5UCY5C [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 649.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.3±31.5 °C
Index of Refraction: 1.514
Molar Refractivity: 162.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 13.23
ACD/LogD (pH 5.5): 11.14
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.14
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 48 Å2
Polarizability: 64.6±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 541.0±3.0 cm3

Click to predict properties on the Chemicalize site






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