2-(propan-2-yloxy)propanoic acid

• ChemBase编号: 143836
• 分子式: C6H12O3
• 平均质量: 132.15768
• 单一同位素质量: 132.07864424
• SMILES: CC(C)OC(C)C(=O)O
• Canonical SMILES: CC(C(=O)O)OC(C)C
• InChI: InChI=1S/C6H12O3/c1-4(2)9-5(3)6(7)8/h4-5H,1-3H3,(H,7,8)
• InChIKey: MWDCBSZUHUONCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yloxy)propanoic acid
• IUPAC传统名: 2-isopropoxypropanoic acid
• 别名: 2-Isopropoxypropanoic acid; 2-isopropoxypropanoic acid

登记号

• CAS号: 79885-46-4
• MDL号: MFCD09864396
• PubChem SID: 162238053
• PubChem CID: 17046910

理论计算性质

• Acid pKa: 4.257792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31947094
• LogD (pH = 7.4): -2.0486345
• Log P: 0.94468
• 摩尔折射率: 32.7584 cm^3
• 极化性: 13.042427 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C6H12O3

详细说明

Sigma Aldrich - CBR00291

Other Notes
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