(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编号: 143601
• 分子式: C29H50O2
• 平均质量: 430.7061
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (2R)-5,7-bis(^2H₃)methyl-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-1-benzopyran-6-ol
• 别名: 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); 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

登记号

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

理论计算性质

• Acid pKa: 10.802178
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 10.507715
• LogD (pH = 7.4): 10.507546
• Log P: 10.507717
• 摩尔折射率: 135.3741 cm^3
• 极化性: 53.14243 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Pale Yellow to Light Orange Oil
• 沸点: 200-220 °C/1 mmHg(lit.)
• 闪点: 110 °C; 230 °F
• 密度: 0.963 g/mL at 25 °C
• 质量偏移: M+6

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Store in Amber Vial, -20°C Freezer, Under Inert Atmosphere
• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 436.62 by atom % calculation
• Empirical Formula (Hill Notation): C29D6H44O2

详细说明

Sigma Aldrich - 731234

包装
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.

参考文献

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