(3S)-3-hydroxybutan-2-one

• ChemBase编号: 2502
• 分子式: C4H8O2
• 平均质量: 88.10512
• 单一同位素质量: 88.0524295
• SMILES: C[C@H](O)C(=O)C
• Canonical SMILES: CC(=O)[C@@H](O)C
• InChI: InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1
• InChIKey: ROWKJAVDOGWPAT-VKHMYHEASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-hydroxybutan-2-one
• IUPAC传统名: S,3-hydroxybutan-2-one
• 别名: S,3-Hydroxybutan-2-One; R,3-Hydroxybutan-2-One

登记号

• CAS号: 513-86-0
• PubChem SID: 46504833; 46507138; 160965952
• PubChem CID: 447765

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.142204
• LogD (pH = 7.4): -0.1422042
• Log P: -0.142204
• 摩尔折射率: 22.3909 cm^3
• 极化性: 8.820246 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.723456

ALOGPS 2.1

• Log P: -0.66
• LOG S: 0.73
• 溶解度: 4.73e+02 g/l

分子性质

理化性质

• 溶解度: 1000 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]

详细说明

DrugBank - DB02788

• Drug Groups: experimental
• Description: A product of fermentation. It is a component of the butanediol cycle in microorganisms. In mammals it is oxidized to carbon dioxide. [PubChem]

DrugBank - DB04364

• Drug Groups: experimental
• Description: A product of fermentation. It is a component of the butanediol cycle in microorganisms. In mammals it is oxidized to carbon dioxide. [PubChem]