11-methyldodecanal

• ChemBase编号: 173602
• 分子式: C13H26O
• 平均质量: 198.34494
• 单一同位素质量: 198.19836545
• SMILES: C(CCCCCCCCCC=O)(C)C
• Canonical SMILES: O=CCCCCCCCCCC(C)C
• InChI: InChI=1S/C13H26O/c1-13(2)11-9-7-5-3-4-6-8-10-12-14/h12-13H,3-11H2,1-2H3
• InChIKey: OUFCBJZGDJFSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyldodecanal
• IUPAC传统名: 11-methyldodecanal
• 别名: 11-Methyldodecanal

登记号

• CAS号: 92168-98-4
• PubChem SID: 164229512
• PubChem CID: 3085519

理论计算性质

• Acid pKa: 15.555514
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.606711
• LogD (pH = 7.4): 4.606711
• Log P: 4.606711
• 摩尔折射率: 62.3028 cm^3
• 极化性: 24.77089 Å^3
• 极化表面积: 17.07 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 - M303780

11-Methyldodecanal is an intermediate used in the synthesis of biological active sulfonolipids such as: Flavocristamide A, Sulfobacin B and Sulfobacin A (Flavocristamide B).

参考文献

• Takuma, S., et al.: Chem. Pharm. Bull., 30, 3147 (1982)
• Kamiyama, T., et al.: J. Antibiot., 48, 924 (1982)