2,6-bis(13C)methyl(1,7-13C2)heptan-4-ol

• ChemBase编号: 167746
• 分子式: C9H20O
• 平均质量: 148.22511935
• 单一同位素质量: 148.16483461
• SMILES: [13CH3]C(CC(CC([13CH3])[13CH3])O)[13CH3]
• Canonical SMILES: OC(CC([13CH3])[13CH3])CC([13CH3])[13CH3]
• InChI: InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3/i1+1,2+1,3+1,4+1
• InChIKey: HXQPUEQDBSPXTE-JCDJMFQYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-bis(^1^3C)methyl(1,7-^1^3C₂)heptan-4-ol
• IUPAC传统名: 2,6-bis(^1^3C)methyl(1,7-^1^3C₂)heptan-4-ol
• 别名: 2,6-Dimethyl- 4-heptanol-13C4; 2,6-Dimethyl-4-heptyl-13C4 Alcohol; NSC 62683-13C4; DIBC-13C4; Diisobutylcarbinol-13C4

登记号

• PubChem SID: 162261879
• PubChem CID: 71316211

理论计算性质

• Acid pKa: 19.131653
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.7630262
• LogD (pH = 7.4): 2.7630262
• Log P: 2.7630262
• 摩尔折射率: 44.7759 cm^3
• 极化性: 17.937511 Å^3
• 极化表面积: 20.23 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 - D455452

Labelled Diisobutylcarbinol (D455450). Diisobutylcarbinol is used as a fragrance ingredient.

参考文献

• McGinty, D., et al.: Food Chem. Toxicol., 48, 89 (2010)