(2H3)oxiran-2-yl(2H2)methyl dodecanoate

• ChemBase编号: 169742
• 分子式: C15H28O3
• 平均质量: 256.38102
• 单一同位素质量: 256.20384476
• SMILES: C(=O)(OCC1OC1)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)OCC1CO1
• InChI: InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-15(16)18-13-14-12-17-14/h14H,2-13H2,1H3
• InChIKey: PTLZMJYQEBOHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₃)oxiran-2-yl(^2H₂)methyl dodecanoate
• IUPAC传统名: (^2H₃)oxiran-2-yl(^2H₂)methyl dodecanoate
• 别名: Dodecanoic Acid 2-Oxiranylmethyl-d5 Ester; Lauric Acid 2,3-Epoxypropyl-d5 Ester; 2,3-Epoxy-1-propanol-d5 Laurate; Glycidyl-d5 Dodecanoate; Lauric Acid Glycidyl-d5 Ester; NSC 406541-d5; Glycidyl Laurate-d5

登记号

• PubChem SID: 162263874
• PubChem CID: 71317137

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.465469
• LogD (pH = 7.4): 4.465469
• Log P: 4.465469
• 摩尔折射率: 72.1934 cm^3
• 极化性: 29.083532 Å^3
• 极化表面积: 38.83 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Off-White Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - G615707

Labelled Glycidyl Laurate (G615705). One of the fatty acid esters tested for carcinogenic activity.

参考文献

• Swern, D., et al.: Cancer Res., 30, 1037 (1970)