Basic information
- Name:
3-Pyridinecarboxylicacid,(2R)-3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ylester, rel-
- Superlist Name:
- Tocopherol nicotinate
- CAS No.:
51898-34-1
- Molecular Structure:
![Molecular Structure of 51898-34-1 (3-Pyridinecarboxylicacid,(2R)-3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ylester, rel-)](http://www.lookchem.com/300w/2010/0621/51898-34-1.jpg)
- Formula:
- C35H53NO3
- Molecular Weight:
- 535.80
- 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;
- EINECS:
- 257-501-4
- Density:
- 0.99 g/cm3
- Boiling Point:
- 649 °C at 760 mmHg
- Flash Point:
- 346.3 °C
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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