6-methylheptan-1-ol

• ChemBase编号: 173756
• 分子式: C8H18O
• 平均质量: 130.22792
• 单一同位素质量: 130.1357652
• SMILES: C(CCCCCO)(C)C
• Canonical SMILES: OCCCCCC(C)C
• InChI: InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
• InChIKey: BWDBEAQIHAEVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methylheptan-1-ol
• IUPAC传统名: isooctyl alcohol
• 别名: 6-Methyl-1-heptanol; 6-Methylheptanol

登记号

• CAS号: 1653-40-3
• PubChem SID: 164229666
• PubChem CID: 15450

理论计算性质

• Acid pKa: 16.843943
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.426047
• LogD (pH = 7.4): 2.426047
• Log P: 2.426047
• 摩尔折射率: 40.4865 cm^3
• 极化性: 16.091919 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M311930

6-Methylheptanol is a volatile compound used as flavor and fragrance agent.

参考文献

• Benn, S., et al.: J. Agric. Food Chem., 44, 557 (1996)
• Pinal, L., et al.: Biotech. Let., 19, 45 (1996)