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

• ChemBase编号: 104714
• 分子式: C27H46O2
• 平均质量: 402.65294
• 单一同位素质量: 402.34978071
• SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(O1)c(C)cc(O)c2
• Canonical SMILES: C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)CCC[C@@H](CCCC(C)C)C
• InChI: InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1
• InChIKey: GZIFEOYASATJEH-VHFRWLAGSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol
• IUPAC传统名: delta tocopherol
• 别名: (+)-δ-生育酚; δ-生育酚; (2R)-3,4-Dihydro-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol; 2,8-Dimethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol; (2R,4'R,8'R)-δ-Tocopherol; (R,R,R)-δ-Tocopherol; 8-Methyltocol; D-δ-Tocopherol; E 309; E-Mix D; δ-D-Tocopherol; δ-Vitamin E; δ-Tocopherol (>90%); Delta-Tocopherol; D-δ-TOCOPHEROL; (+)-δ-Tocopherol; δ-Tocopherol

登记号

• CAS号: 119-13-1
• EC号: 204-299-0
• MDL号: MFCD20486794
• PubChem SID: 162091963; 24871421
• PubChem CID: 92094
• CHEBI ID: 47772
• CHEMBL: 1451395
• Chemspider ID: 83144
• 美国药典/FDA物质标识码: JU84X1II0N
• 维基百科标题: Delta-Tocopherol
• E编码: E309

理论计算性质

• Acid pKa: 10.141713
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 9.480865
• LogD (pH = 7.4): 9.480092
• Log P: 9.480874
• 摩尔折射率: 125.2917 cm^3
• 极化性: 49.44939 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: Brownish Yellow Oil

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C), Store Under Nitrogen, Protect from light
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: 90%
• 级别: analytical standard
• 包装: ampule of 100 mg
• 特征: standard type fat soluble vitamin
• Empirical Formula (Hill Notation): C27H46O2

详细说明

MP Biomedicals - 02156927

Purity: 90%

Sigma Aldrich - 47784

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 47784.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - T526150

One of the naturally occurring forms of Vitamin E. Isolated from soybean oil.

参考文献

• Emerson, et al.: Science, 83, 421 (1936)
• Bieri, J.G., et al.: J. Nutr., 104, 850 (1936)
• Jiang, Q., et al.: Am. J. Clin. Nutr., 74, 714 (1936)