methyl 2-phenyl(3,3,4,4,4-2H5)butanoate

• ChemBase编号: 176531
• 分子式: C11H14O2
• 平均质量: 178.22766
• 单一同位素质量: 178.09937969
• SMILES: c1ccccc1C(C(=O)OC)CC
• Canonical SMILES: CCC(c1ccccc1)C(=O)OC
• InChI: InChI=1S/C11H14O2/c1-3-10(11(12)13-2)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3
• InChIKey: PPIQQNDMGXNRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-phenyl(3,3,4,4,4-^2H₅)butanoate
• IUPAC传统名: methyl 2-phenyl(3,3,4,4,4-^2H₅)butanoate
• 别名: 2-(Ethyl-d5)-2-phenylacetic Acid Methyl Ester; α-(Ethyl-d5)benzeneacetic Acid Methyl Ester; (RS)-2-Phenylbutanoic Acid-d5 Methyl Ester; (+/-)-2-Phenylbutanoic Acid-d5 Methyl Ester; α-(Ethyl-d5)-α-toluic Acid Methyl Ester; α-(Ethyl-d5)phenylacetic Acid Methyl Ester; 2-Phenylbutyric Acid-d5 Methyl Ester

登记号

• PubChem SID: 164232441
• PubChem CID: 71751603

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7444432
• LogD (pH = 7.4): 2.7444432
• Log P: 2.7444432
• 摩尔折射率: 51.3102 cm^3
• 极化性: 20.298 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Colorless Oil

详细说明

Toronto Research Chemicals - P319607

Decomposition product of dimethylphenobarbital.

参考文献

• Callery, P. et al.: Clin. Chem. 22, 926 (1976).