(4S)-5-(acetyloxy)-4-methylpentanoic acid

• ChemBase编号: 159038
• 分子式: C8H14O4
• 平均质量: 174.19436
• 单一同位素质量: 174.08920893
• SMILES: C(C[C@@H](COC(=O)C)C)C(=O)O
• Canonical SMILES: C[C@H](COC(=O)C)CCC(=O)O
• InChI: InChI=1S/C8H14O4/c1-6(3-4-8(10)11)5-12-7(2)9/h6H,3-5H2,1-2H3,(H,10,11)/t6-/m0/s1
• InChIKey: OCLVCORVKBNFRN-LURJTMIESA-N

名称和登记号

名称

• IUPAC标准名: (4S)-5-(acetyloxy)-4-methylpentanoic acid
• IUPAC传统名: (4S)-5-(acetyloxy)-4-methylpentanoic acid
• 别名: (S)-5-(Acetyloxy)-4-methylpentanoic Acid; (S)-5-Acetoxy-4-methylpentanoic Acid

登记号

• PubChem SID: 162253173
• PubChem CID: 13963105

理论计算性质

• Acid pKa: 4.4514213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3485931
• LogD (pH = 7.4): -2.1120927
• Log P: 0.7357471
• 摩尔折射率: 42.0244 cm^3
• 极化性: 16.831173 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A167540

The (S)-intermediate in the synthesis of (4R,8R)-4,8-Dimethyldecanal, the pheromone of flour beetles.

参考文献

• Czeskis, B.A., et al.: Mendeleev Communications, 3, 93 (1993)