methyl 5-oxo(1,5,6-13C3)hexanoate

• ChemBase编号: 174139
• 分子式: C7H12O3
• 平均质量: 147.14634451
• 单一同位素质量: 147.08870876
• SMILES: C(CC[13C](=O)OC)[13C](=O)[13CH3]
• Canonical SMILES: CO[13C](=O)CCC[13C](=O)[13CH3]
• InChI: InChI=1S/C7H12O3/c1-6(8)4-3-5-7(9)10-2/h3-5H2,1-2H3/i1+1,6+1,7+1
• InChIKey: AVVPOKSKJSJVIX-NWRBOQJNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-oxo(1,5,6-^1^3C₃)hexanoate
• IUPAC传统名: methyl 5-oxo(1,5,6-^1^3C₃)hexanoate
• 别名: 5-Oxo-hexanoic Acid-13C3 Methyl Ester; 4-Acetylbutyric Acid-13C3 Methyl Ester; Methyl 4-Acetylbutyrate-13C3; Methyl 5-Oxocaproate-13C3; Methyl 5-Oxohexanoate-1,5,6-13C3; Methyl 5-Oxohexanoate-1,4,5-13C3

登记号

• PubChem SID: 164230049
• PubChem CID: 45039868

理论计算性质

• Acid pKa: 19.429312
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.52160525
• LogD (pH = 7.4): 0.52160525
• Log P: 0.52160525
• 摩尔折射率: 36.4582 cm^3
• 极化性: 14.501429 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Pale-Yellow Solid