11-(2H3)methyl(11,12,12,12-2H4)dodecan-1-ol

• ChemBase编号: 173605
• 分子式: C13H28O
• 平均质量: 200.36082
• 单一同位素质量: 200.21401552
• SMILES: C(CCCCCCCCCCO)(C)C
• Canonical SMILES: OCCCCCCCCCCC(C)C
• InChI: InChI=1S/C13H28O/c1-13(2)11-9-7-5-3-4-6-8-10-12-14/h13-14H,3-12H2,1-2H3
• InChIKey: XUJLWPFSUCHPQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(^2H₃)methyl(11,12,12,12-^2H₄)dodecan-1-ol
• IUPAC传统名: 11-(^2H₃)methyl(11,12,12,12-^2H₄)dodecan-1-ol
• 别名: 11-Methyl-1-dodecanol-d7; 11-Methyldodecanol-d7

登记号

• PubChem SID: 164229515
• PubChem CID: 71750296

理论计算性质

• Acid pKa: 16.843943
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.6488905
• LogD (pH = 7.4): 4.6488905
• Log P: 4.6488905
• 摩尔折射率: 63.4915 cm^3
• 极化性: 25.321913 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M303787

Labelled 11-Methyldodecanol (M303785). 11-Methyldodecanol in one of the Me-substituted dedecanols tested for growth-inhibitory action against 5 virulent strains of human Mycobacterium tuberculosis.

参考文献

• Ohnishi, S., et al.: J. Agric. Chem., 32, 987 (1984)