(2R)-2-methylbutanoic acid

• ChemBase编号: 3392
• 分子式: C5H10O2
• 平均质量: 102.1317
• 单一同位素质量: 102.06807956
• SMILES: CC[C@@H](C)C(=O)O
• Canonical SMILES: C[C@@H](C(=O)O)CC
• InChI: InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1
• InChIKey: WLAMNBDJUVNPJU-SCSAIBSYSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methylbutanoic acid
• IUPAC传统名: @2-methylbutanoic acid; 2-methylbutanoic acid
• 别名: 2-Methylbutanoic Acid; (2R)-2-Methylbutanoic Acid; (-)-2-Methylbutanoic Acid; (R)-(-)-2-Methylbutanoic Acid; (R)-2-Methylbutyric Acid

登记号

• CAS号: 32231-50-8
• PubChem SID: 46504922; 160966833
• PubChem CID: 6950479

理论计算性质

JChem

• Acid pKa: 4.9691944
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8222481
• LogD (pH = 7.4): -0.9343738
• Log P: 1.464745
• 摩尔折射率: 26.4461 cm^3
• 极化性: 10.47515 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.47
• LOG S: -0.25
• 溶解度: 5.72e+01 g/l

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Light Yellow Oil

安全信息

• 保存条件: Refrigerator

详细说明

DrugBank - DB03741

Drug information: experimental

Toronto Research Chemicals - M294365

(R)-2-Methylbutyric Acid is a metabolite of Ethyl (E)-2-methyl-2-butenoate (Ethyl tiglate), an important aroma compound in apples and serves as an indicator for genuineness of apple products due to its high optical purity of greater than 98% enantiomeric

参考文献

• Ikeda, Y., et al.: J. Biol. Chem., 258, 9477 (1983)
• Schumacher, K., et al.: J. Agric. Food Chem., 46, 4496 (1983)
• Beuerle, T., et al.: Lipids, 34, 375 (1983)