2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate

• ChemBase编号: 172333
• 分子式: C57H104O6
• 平均质量: 885.43206
• 单一同位素质量: 884.78329105
• SMILES: C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,27-28,30,54H,4-15,17-18,20-24,26,29,31-53H2,1-3H3/b19-16-,28-25-,30-27-
• InChIKey: CNGSOZKJBWHOEG-VBOJLMESSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC传统名: 2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl (9Z,12Z)-octadeca-9,12-dienoate
• 别名: (9Z,12Z)-9,12-Octadecadienoic Acid 2-[[(9Z)-1-Oxo-9-octadecen-1-yl]oxy]-3-[(1-oxooctadecyl)oxy]propyl Ester; 2-Oleo-3-stearo-1-linolein; 1-Stearo-2-oleo-3-linolein; 3-Linoleo-2-oleo-1-stearin; 1-Linoleoyl-2-oleoyl-3-stearoyl-rac-glycerol

登记号

• CAS号: 135092-48-7
• PubChem SID: 164228243
• PubChem CID: 25241521

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 20.505795
• LogD (pH = 7.4): 20.505795
• Log P: 20.505795
• 摩尔折射率: 272.2461 cm^3
• 极化性: 107.34218 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 53
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Colourless Liquid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - L468100

A triglyceride with residues of oleic, linoleic and stearic acids. A component of sunflower seed oil.Density =0.9044Refractive Index 1.4661 at 589nm.

参考文献

• Byrdwell, W., et al.: Lipids, 36, 327 (2001)
• Laakso, P., et al.: Eur. J. Lipid Sci. Technol., 104, 43 (2001)