1-chloro-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate

• ChemBase编号: 175844
• 分子式: C21H39ClO3
• 平均质量: 374.98556
• 单一同位素质量: 374.25877279
• SMILES: C(OC(=O)CCCCCCC/C=C\CCCCCCCC)(CO)CCl
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCl)CO
• InChI: InChI=1S/C21H39ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,23H,2-8,11-19H2,1H3/b10-9-
• InChIKey: SQEOYUUMBWVKDM-KTKRTIGZSA-N

名称和登记号

名称

• IUPAC标准名: 1-chloro-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate
• IUPAC传统名: 1-chloro-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate
• 别名: (9Z)-9-Octadecenoic Acid 2-Chloro-1-(hydroxymethyl)ethyl Ester; rac 2-Oleoyl-3-chloropropanediol, 95%

登记号

• CAS号: 915297-48-2
• PubChem SID: 164231754
• PubChem CID: 71751308

理论计算性质

• Acid pKa: 14.613432
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.9638476
• LogD (pH = 7.4): 6.963847
• Log P: 6.9638476
• 摩尔折射率: 107.4771 cm^3
• 极化性: 42.363777 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Liquid

安全信息

• 保存条件: -86°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - O526810

2-Oleoyl-3-chloropropanediol is a fatty acid ester with glycerol chlorohydrins found in a variety of vegetable oils.

参考文献

• Sugiura, T., et al.: J. Biol. Chem., 275, 605 (2000)
• Suhara, Y., et al.: Bioorg. Med. Chem. Lett., 11, 1985 (2000)
• Prades, J., et al.: J. Lipid Res., 44, 1720 (2000)