Vitamin E Nicotinate

Base Information

• Chemical Name: Vitamin E Nicotinate
• CAS No.: 51898-34-1
• Deprecated CAS: 916-58-5,2577-08-4,12624-37-2,16676-75-8
• Molecular Formula: C₃₅H₅₃NO₃
• Molecular Weight: 535.811
• European Community (EC) Number: 256-101-7,257-501-4,605-452-8
• UNII: WI1J5UCY5C,QCP2FMP7I8
• DSSTox Substance ID: DTXSID1046396,DTXSID401019802
• Nikkaji Number: J291.082I
• Wikidata: Q27114834
• RXCUI: 1359091
• Metabolomics Workbench ID: 67702
• ChEMBL ID: CHEMBL1084541
• Mol file: 51898-34-1.mol

Synonyms:3-dl-alpha-tocopheryl nicotinate;alpha-tocopheryl nicotinate;alpha-tocopheryl nicotinate, (2R*(4R*,8R*)-(+-))-isomer;tocopheryl nicotinate

Chemical Property of Vitamin E Nicotinate

Chemical Property:

• Appearance/Colour: WHITE TO YELLOW-TAN SOLID TO LIQUID
• Vapor Pressure: 9.93E-17mmHg at 25°C
• Melting Point: approximate 38℃
• Refractive Index: 1.514
• Boiling Point: 649 °C at 760 mmHg
• PKA: 3.03±0.10(Predicted)
• Flash Point: 346.3 °C
• PSA: 48.42000
• Density: 0.99 g/cm³
• LogP: 9.74880
• Storage Temp.: 2-8°C
• XLogP3: 11.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 15
• Exact Mass: 535.40254455
• Heavy Atom Count: 39
• Complexity: 725

Purity/Quality:

99.9% ^*data from raw suppliers

TocopherolNicotinate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C3=CN=CC=C3)C
• Isomeric SMILES: CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C3=CN=CC=C3)C
• Uses: (±)-α-Tocopherol nicotinate is used as an anti-oxidant and a skin-conditioning agent.

Technology Process of Vitamin E Nicotinate

There total 8 articles about Vitamin E Nicotinate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 85.0%

3-pyridinecarboxaldehyde (500-22-1) + Tocopherol (59-02-9,18920-62-2) → (±)-α-tocopherol nicotinate (16676-75-8,51898-34-1)

Guidance literature:

With tert.-butylhydroperoxide; potassium tert-butylate; N-prop-2-enyl-1H-benzothiazol-3-ium bromide; In N,N-dimethyl-formamide; at 20 ℃; for 36h; Solvent; Reagent/catalyst;

Reference yield: 75.0%

nicotinic acid (59-67-6) + vitamin E (59-02-9,18920-62-2) → DL-α-tocopherol nicotinate (86362-36-9,16676-75-8,51898-34-1)

Guidance literature:

With N,N-bis[2-oxo-3-oxazolidinyl]phosphorodiamidic chloride; triethylamine; In dichloromethane; for 1.5h;

Reference yield:

3-pyridinecarbonyl chloride (10400-19-8) + vitamin E (59-02-9,18920-62-2) → DL-α-tocopherol nicotinate (86362-36-9,16676-75-8,51898-34-1)

Guidance literature:

With dmap; In tetrahydrofuran; at 75 ℃; for 2h;

DOI:10.1081/SCC-120022178

upstream raw materials:

nicotinic acid

vitamin E

3-pyridinecarbonyl chloride

3-pyridinecarboxaldehyde

Refernces

• 1、 Liu, Tianfei,Shao, Xinxin,Wu, Yaming,Shen, Qilong. "Highly selective trifluoromethylation of 1,3-disubstituted arenes through iridium-catalyzed arene borylation". . p. 540 - 543. Retrieved 2012/03/11.
• 2、 -. "Cosmetic composition". . . Retrieved 2008/06/13.