ethyl 4-[ethoxy(2H3)methylphosphoryl]butanoate

• ChemBase编号: 166055
• 分子式: C9H19O4P
• 平均质量: 222.218521
• 单一同位素质量: 222.10209572
• SMILES: P(=O)(CCCC(=O)OCC)(C)OCC
• Canonical SMILES: CCOC(=O)CCCP(=O)(OCC)C
• InChI: InChI=1S/C9H19O4P/c1-4-12-9(10)7-6-8-14(3,11)13-5-2/h4-8H2,1-3H3
• InChIKey: VJNQVJFVURLIEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[ethoxy(^2H₃)methylphosphoryl]butanoate
• IUPAC传统名: ethyl 4-[ethoxy(^2H₃)methylphosphoryl]butanoate
• 别名: 4-(Hydroxymethylphosphinyl)-butanoic Acid-d3; Desamino P-Ethoxy Glufosinate-d3 Ethyl Ester

登记号

• PubChem SID: 162260188
• PubChem CID: 71315534

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3498
• LogD (pH = 7.4): 0.3498
• Log P: 0.3498
• 摩尔折射率: 55.3035 cm^3
• 极化性: 22.115818 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Colorless Oil

详细说明

Toronto Research Chemicals - D288457

Phinothricin metabolite.

参考文献

• Komossa, D. et al.: Pestic. Biochem. Phys. 43, 95 (1992)