(2H5)ethyl octadecanoate

• ChemBase编号: 168753
• 分子式: C20H40O2
• 平均质量: 312.5304
• 单一同位素质量: 312.30283052
• SMILES: C(=O)(CCCCCCCCCCCCCCCCC)OCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3
• InChIKey: MVLVMROFTAUDAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₅)ethyl octadecanoate
• IUPAC传统名: (^2H₅)ethyl octadecanoate
• 别名: Octadecanoic Acid Ethyl Ester-d5; Stearic Acid Ethyl Ester-d5; Ethyl n-Octadecanoate-d5; Ethyl Octadecanoate-d5; Ethyl Stearate-d5; KAK-ES-d5; NSC 8919-d5; Ethyl Stearate-d5

登记号

• PubChem SID: 162262885
• PubChem CID: 71316666

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.6484222
• LogD (pH = 7.4): 7.6484222
• Log P: 7.6484222
• 摩尔折射率: 95.8033 cm^3
• 极化性: 38.353783 Å^3
• 极化表面积: 26.3 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
• 外观: White Solid
• 熔点: 32-34°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - E925952

A labelled fatty acid ester component of volatile oil from Rhododendron anthopogonoides; shows antimicrobial activity.