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  • Name Tocopherols
  • EINECS200-201-5
  • CAS No. 1406-66-2
  • Density0.933 g/cm3
  • PSA29.46000
  • LogP8.84020
  • SolubilityInsoluble in water
  • Melting PointN/A
  • FormulaC28H48O2
  • Boiling Point518.1 °C at 760 mmHg
  • Molecular Weight416.37
  • Flash Point206 °C
  • Transport InformationN/A
  • AppearancePale yellow, viscous liquid.
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 1406-66-2 (TOCOPHEROL)
  • Hazard SymbolsN/A
  • SynonymsN/A

Tocopherols Specification

The Tocopherols, with the CAS registry number 1406-66-2, is also known as 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-. It belongs to the classification codes of Antioxidants; Growth Substances; Micronutrients; Protective Agents; Vitamins. This chemical's molecular formula is C28H48O2 and molecular weight is 416.37. What's more, its systematic name is called 2,7,8-Trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-ol. The productions are a class of chemical compounds of which many have vitamin E activity. It is a series of organic compounds consisting of various methylated phenols.

Physical properties about Tocopherols are: (1)ACD/LogP: 11.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11.44; (4)ACD/LogD (pH 7.4): 11.44; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.495; (14)Molar Refractivity: 130.24 cm3; (15)Molar Volume: 446.5 cm3; (16)Surface Tension: 34.9 dyne/cm; (17)Density: 0.933 g/cm3; (18)Flash Point: 206 °C; (19)Enthalpy of Vaporization: 82.04 kJ/mol; (20)Boiling Point: 518.1 °C at 760 mmHg; (21)Vapour Pressure: 2.35E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Oc2c(c(c1OC(CCc1c2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C
(2) InChI: InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3

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