Product Name

  • Name

    [2R*(4R*,8R*)]-(+/-)-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl nicotinate

  • EINECS 257-501-4
  • CAS No. 51898-34-1
  • Article Data7
  • CAS DataBase
  • Density 0.99 g/cm3
  • Solubility
  • Melting Point approximate 38℃
  • Formula C35H53NO3
  • Boiling Point 649 °C at 760 mmHg
  • Molecular Weight 535.811
  • Flash Point 346.3 °C
  • Transport Information
  • Appearance WHITE TO YELLOW-TAN SOLID TO LIQUID
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 51898-34-1 ([2R*(4R*,8R*)]-(+/-)-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl nicotinate)
  • Hazard Symbols
  • Synonyms 3-Pyridinecarboxylicacid,3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ylester, [2R*(4R*,8R*)]-(?à)-;3-Pyridinecarboxylic acid,3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ylester, [2R*(4R*,8R*)]-;DL-a-Tocopherol nicotinate;DL-a-Tocopheryl nicotinate;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl pyridine-3-carboxylate;Vitamin E Nicotinate; (dl-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecy) ; .; chromanol-6-nicotinic ; );[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate;
  • PSA 48.42000
  • LogP 9.74880

Tocopherol nicotinate Specification

The Tocopherol nicotinate, with the CAS registry number 51898-34-1 and EINECS registry number 257-501-4, has the systematic name of 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl pyridine-3-carboxylate. It belongs to the product category of Vitamin Ingredients. And the molecular formula of the chemical is C35H53NO3. What's more, it should be stored at 2-8°C.

The characteristics of Tocopherol nicotinate are as followings: (1)ACD/LogP: 12.81; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 12.81; (4)ACD/LogD (pH 7.4): 12.81; (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: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 48.42 Å2; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 162.91 cm3; (15)Molar Volume: 540.9 cm3; (16)Polarizability: 64.58×10-24cm3; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 0.99 g/cm3; (19)Flash Point: 346.3 °C; (20)Enthalpy of Vaporization: 95.68 kJ/mol; (21)Boiling Point: 649 °C at 760 mmHg; (22)Vapour Pressure: 9.93E-17 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Oc2c(c(c1OC(CCc1c2C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)c3cccnc3
(2)InChI: InChI=1/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3
(3)InChIKey: MSCCTZZBYHQMQJ-UHFFFAOYAV

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