sodium bis(1,2-13C2)ethyl phosphate

• ChemBase ID: 167280
• Molecular Formular: C4H10NaO4P
• Molecular Mass: 180.05395035
• Monoisotopic Mass: 180.03485906
• SMILES: P(=O)(O[13CH2][13CH3])(O[13CH2][13CH3])[O-].[Na+]
• Canonical SMILES: [13CH3][13CH2]OP(=O)(O[13CH2][13CH3])[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/i1+1,2+1,3+1,4+1
• InChIKey: GUCVHDYRKMSBOJ-UJNKEPEOSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium bis(1,2-^1^3C₂)ethyl phosphate
• IUPAC Traditional name: sodium bis(1,2-^1^3C₂)ethyl phosphate
• Synonyms: Phosphoric Acid Diethyl Ester-13C4 Sodium Salt; Ethyl Sodium Phosphate-13C4; Diethyl-13C4 Sodium Phosphate; Sodium Diethyl Phosphate-13C4; Diethyl Phosphate-13C4 Sodium Salt

Database IDs

• PubChem SID: 162261413
• PubChem CID: 71316039

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

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White to Pale Yellow Low Melting Solid

Safety Information

• Storage Condition: -20°C Freezer, Under inert atmosphere

DETAILS

Toronto Research Chemicals - D444722

Labelled Diethyl Phosphate (D444720). Used in a cosmetic composition for treating keratin materials, for example, keratin fibers such as the hair.