sodium diethyl phosphate

• ChemBase编号: 167279
• 分子式: C4H10NaO4P
• 平均质量: 176.083331
• 单一同位素质量: 176.02143971
• SMILES: P(=O)(OCC)(OCC)[O-].[Na+]
• Canonical SMILES: CCOP(=O)(OCC)[O-].[Na+]
• InChI: InChI=1S/C4H11O4P.Na/c1-3-7-9(5,6)8-4-2;/h3-4H2,1-2H3,(H,5,6);/q;+1/p-1
• InChIKey: GUCVHDYRKMSBOJ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium diethyl phosphate
• IUPAC传统名: sodium diethyl phosphate
• 别名: Phosphoric Acid Diethyl Ester Sodium Salt; Ethyl Sodium Phosphate; Diethyl Sodium Phosphate; Sodium Diethyl Phosphate; Diethyl Phosphate Sodium Salt

登记号

• CAS号: 2870-30-6
• PubChem SID: 162261412
• PubChem CID: 23668382

理论计算性质

• Acid pKa: 1.946159
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.8991421
• LogD (pH = 7.4): -1.9266036
• Log P: 0.44943354
• 摩尔折射率: 31.992 cm^3
• 极化性: 13.285215 Å^3
• 极化表面积: 58.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D444720

Used in a cosmetic composition for treating keratin materials, for example, keratin fibers such as the hair.