(2R)-5,7-bis(2H3)methyl-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol

• ChemBase ID: 143601
• Molecular Formular: C29H50O2
• Molecular Mass: 430.7061
• Monoisotopic Mass: 430.38108084
• SMILES: Cc1c(c2c(c(c1O)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
• Canonical SMILES: C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C
• InChI: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
• InChIKey: GVJHHUAWPYXKBD-IEOSBIPESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5,7-bis(^2H₃)methyl-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol
• IUPAC Traditional name: (2R)-5,7-bis(^2H₃)methyl-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-1-benzopyran-6-ol
• Synonyms: Vitamin E (ring-5,7-dimethyl-d6); α-Tocopherol-(ring-5,7-dimethyl-d6); (2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol-d6; (+)-α-Tocopherol-d6; (all-R)-α-Tocopherol-d6; 5,7,8-Trimethyltocol-d6; Acros-d6; Almefrol-d6; Biopass E 20-d6; d-α-Tocopherol-d6; Optovit-d6; Tocovital-d6; α-Vitamin E-d6; α-Tocopherol-d6; 5,7,8-三甲基母育酚，D-α-生育酚，维生素 E，2,5,7,8-四甲基-2(4′,8′,12′-三甲基十三烷基)-6-苯并二氢吡喃醇; 维生素 E (环-5,7-二甲基-d6); α-生育酚-(环-5,7-二甲基-d6)

Database IDs

• MDL Number: MFCD17015252
• PubChem SID: 162237819
• PubChem CID: 11201425

CALCULATED PROPERTIES

• Acid pKa: 10.802178
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 10.507715
• LogD (pH = 7.4): 10.507546
• Log P: 10.507717
• Molar Refractivity: 135.3741 cm^3
• Polarizability: 53.14243 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow to Light Orange Oil
• Boiling Point: 200-220 °C/1 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.963 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Store in Amber Vial, -20°C Freezer, Under Inert Atmosphere
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 436.62 by atom % calculation
• Empirical Formula (Hill Notation): C29D6H44O2

DETAILS

Sigma Aldrich - 731234

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - T526127

Labelled α-Tocopherol (T526125). Most bioactive of the naturally occurring forms of Vitamin E. Richest sources are green vegetables, grains, and oils, particularly palm, safflower and sunflower oils.

REFERENCES

• Bianchi, G., et al.: Eur. J. Lipid Sci. Technology, 105, 229 (2003)
• Sakouhi, F., et al.: Food Chem., 108, 833 (2003)