7-ethyl-2-methylnonan-4-ol

• ChemBase编号: 107385
• 分子式: C12H26O
• 平均质量: 186.33424
• 单一同位素质量: 186.19836545
• SMILES: CCC(CC)CCC(O)CC(C)C
• Canonical SMILES: CCC(CCC(CC(C)C)O)CC
• InChI: InChI=1S/C12H26O/c1-5-11(6-2)7-8-12(13)9-10(3)4/h10-13H,5-9H2,1-4H3
• InChIKey: BSQKDZOIFSQWHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-2-methylnonan-4-ol
• IUPAC传统名: 7-ethyl-2-methylnonan-4-ol
• 别名: 2-METHYL-7-ETHYL-4-NONANOL

登记号

• PubChem SID: 162106080
• PubChem CID: 44135622

理论计算性质

• Acid pKa: 18.795332
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.096732
• LogD (pH = 7.4): 4.096732
• Log P: 4.096732
• 摩尔折射率: 58.5789 cm^3
• 极化性: 23.4756 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05203503

MP Biomedicals Rare Chemical collection