1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

• ChemBase编号: 172324
• 分子式: C21H38O4
• 平均质量: 354.52402
• 单一同位素质量: 354.2770097
• SMILES: C(CO)(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO
• Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO
• InChI: InChI=1S/C21H38O4/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/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
• InChIKey: IEPGNWMPIFDNSD-HZJYTTRNSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC传统名: 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
• 别名: (9Z,12Z)-9,12-Octadecadienoic Acid 2-Hydroxy-1-(hydroxymethyl)ethyl Ester; 2-Linoleoylglycerol; 2-Monolinolein; 2-Monolinoleoylglycerol; β-Monolinolein; 2-Linoleoyl-rac-glycerol

登记号

• CAS号: 3443-82-1
• PubChem SID: 164228234
• PubChem CID: 5365676

理论计算性质

• Acid pKa: 14.278373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.247334
• LogD (pH = 7.4): 5.247334
• Log P: 5.247334
• 摩尔折射率: 105.5427 cm^3
• 极化性: 40.927094 Å^3
• 极化表面积: 66.76 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMF; DMSO; Ethyl Acetate; Methanol,
• 外观: Colourless to Pale Yellow Oil

安全信息

• 保存条件: -86°C Freezer
• 保存注意事项: Temperature Sensitive

详细说明

Toronto Research Chemicals - L467960

A fatty acid monoglycerides in vegetable oils with medium unsaturation.

参考文献

• Compton, D., et al.: J. Pharmacol. Exp. Ther., 277, 586 (1996)
• Devane, W., et al.: Science, 258, 1946 (1996)