3-chloro-2-hydroxy(2H5)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

• ChemBase编号: 172312
• 分子式: C21H35ClO3
• 平均质量: 370.9538
• 单一同位素质量: 370.22747266
• SMILES: C(C(CCl)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
• Canonical SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CCl)O
• InChI: InChI=1S/C21H35ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h3-4,6-7,9-10,20,23H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-
• InChIKey: WMDJVMPIYSIHEJ-PDBXOOCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-hydroxy(^2H₅)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• IUPAC传统名: 3-chloro-2-hydroxy(^2H₅)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• 别名: (Z,Z,Z)-9,12,15-Octadecatrienoic Acid 3-Chloro-2-hydroxypropyl-d5 Ester; 3-Chloro-1,2-propanediol-d5 1-Linolenate; rac 1-Linolenoyl-3-chloropropanediol-d5

登记号

• PubChem SID: 164228222
• PubChem CID: 71749796

理论计算性质

• Acid pKa: 13.574738
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.240004
• LogD (pH = 7.4): 6.2400036
• Log P: 6.240004
• 摩尔折射率: 109.7103 cm^3
• 极化性: 41.876537 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 17
• 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 Oil

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - L467702

Labelled 1-Linolenoyl-3-chloropropanediol (L467700). New lipids in food protein hydrolyzates.

参考文献

• Velisek, J., et al.: J. Agric. Chem., 28, 1142 (1980)