sodium diethyl phosphate

• ChemBase ID: 167279
• Molecular Formular: C4H10NaO4P
• Molecular Mass: 176.083331
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium diethyl phosphate
• IUPAC Traditional name: sodium diethyl phosphate
• Synonyms: Phosphoric Acid Diethyl Ester Sodium Salt; Ethyl Sodium Phosphate; Diethyl Sodium Phosphate; Sodium Diethyl Phosphate; Diethyl Phosphate Sodium Salt

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 1.946159
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.8991421
• LogD (pH = 7.4): -1.9266036
• Log P: 0.44943354
• Molar Refractivity: 31.992 cm^3
• Polarizability: 13.285215 Å^3
• Polar Surface Area: 58.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D444720

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