oxiran-2-ylmethyl octadecanoate

• ChemBase编号: 169756
• 分子式: C21H40O3
• 平均质量: 340.5405
• 单一同位素质量: 340.29774514
• SMILES: C(OC(=O)CCCCCCCCCCCCCCCCC)C1OC1
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC1OC1
• InChI: InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h20H,2-19H2,1H3
• InChIKey: OUQGOXCIUOCDNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: oxiran-2-ylmethyl octadecanoate
• IUPAC传统名: oxiran-2-ylmethyl octadecanoate
• 别名: Octadecanoic Acid 2-Oxiranylmethyl Ester; Stearic Acid, 2,3-Epoxypropyl Ester; Glycidol Stearate; Glycidyl Octadecanoate; NSC 404228; Stearic Acid Glycidyl Ester; Glycidyl Stearate

登记号

• CAS号: 7460-84-6
• PubChem SID: 162263888
• PubChem CID: 62642

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.1328807
• LogD (pH = 7.4): 7.1328807
• Log P: 7.1328807
• 摩尔折射率: 99.7994 cm^3
• 极化性: 40.137787 Å^3
• 极化表面积: 38.83 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: White Solid
• 熔点: 45-46°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - G615985

Acid-hydrolyzable ester derivatives as low calorie fat mimetics. It is used in frying oil, margarine, ice cream, milk substitutes and bakery. Carcinogenic substance.

参考文献

• Swern, D., et al.: Cancer Res., 30, 1037 (1970)
• Miyamoto, M., et al.: Macromolecules, 30, 6067 (1970)