5-(2H3)methyl(5,6,6,6-2H4)hexanal

• ChemBase编号: 173781
• 分子式: C7H14O
• 平均质量: 114.18546
• 单一同位素质量: 114.10446507
• SMILES: C(CCCC=O)(C)C
• Canonical SMILES: O=CCCCC(C)C
• InChI: InChI=1S/C7H14O/c1-7(2)5-3-4-6-8/h6-7H,3-5H2,1-2H3
• InChIKey: GEKRISJWBAIIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(^2H₃)methyl(5,6,6,6-^2H₄)hexanal
• IUPAC传统名: 5-(^2H₃)methyl(5,6,6,6-^2H₄)hexanal
• 别名: 5-Methylhexan-1-al-d7; 5-Methylhexanal-d7

登记号

• CAS号: 947141-18-6
• PubChem SID: 164229691
• PubChem CID: 11815853

理论计算性质

• Acid pKa: 15.523816
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.939299
• LogD (pH = 7.4): 1.939299
• Log P: 1.939299
• 摩尔折射率: 34.6968 cm^3
• 极化性: 13.697401 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M312382

Labelled 5-Methylhexanal (M312380). An intermediate in the synthesis of flavolipids as antitumor agents.

参考文献

• Weaver, R., et al.: Bioorg. Med. Chem. Lett., 6, 2405 (1996)
• Bodour, A., et al.: Appl. Environ. Microbiol., 2004, 70, 114 (1996)
• Gardner, R., et al.: J. Med. Chem., 47, 4933 (1996)