1-(hydroxymethyl)cyclopropane-1-carboxylic acid

• ChemBase编号: 308513
• 分子式: C5H8O3
• 平均质量: 116.11522
• 单一同位素质量: 116.04734412
• SMILES: C1(C(=O)O)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)O
• InChI: InChI=1S/C5H8O3/c6-3-5(1-2-5)4(7)8/h6H,1-3H2,(H,7,8)
• InChIKey: TYFMINBPAYVYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(hydroxymethyl)cyclopropane-1-carboxylic acid
• IUPAC传统名: 1-(hydroxymethyl)cyclopropane-1-carboxylic acid
• 别名: 1-(hydroxymethyl)cyclopropanecarboxylic acid

登记号

• CAS号: 49640-66-6
• MDL号: MFCD17078844

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.531467
• LogD (pH = 7.4): -3.233114
• Log P: -0.16830635
• 摩尔折射率: 26.3186 cm^3
• 极化性: 10.458311 Å^3
• 极化表面积: 57.53 Å^2