Vitamin E Nicotinate

Base Information

• Chemical Name: Vitamin E Nicotinate
• CAS No.: 43119-47-7
• Deprecated CAS: 916-58-5,2577-08-4,12624-37-2,16676-75-8
• Molecular Formula: C35H53NO3
• Molecular Weight: 535.8
• 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: 43119-47-7.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:

• Vapor Pressure: 9.93E-17mmHg at 25°C
• 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:

(R)-2,5,7,8-Tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-yl nicotinate 95+% ^*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