sodium 2-(propan-2-yloxy)propanoate

• ChemBase ID: 45329
• Molecular Formular: C6H11NaO3
• Molecular Mass: 154.13951
• Monoisotopic Mass: 154.06058849
• SMILES: C(=O)(C(OC(C)C)C)[O-].[Na+]
• Canonical SMILES: CC(C(=O)[O-])OC(C)C.[Na+]
• InChI: InChI=1S/C6H12O3.Na/c1-4(2)9-5(3)6(7)8;/h4-5H,1-3H3,(H,7,8);/q;+1/p-1
• InChIKey: YPHTUQVSWKPSEB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(propan-2-yloxy)propanoate
• IUPAC Traditional name: sodium 2-isopropoxypropanoate
• Synonyms: Sodium 2-isopropoxypropanoate

Database IDs

• MDL Number: MFCD07600985
• PubChem SID: 162050092
• PubChem CID: 23712318

CALCULATED PROPERTIES

• Acid pKa: 4.257792
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.31947094
• LogD (pH = 7.4): -2.0486345
• Log P: 0.94468
• Molar Refractivity: 43.5955 cm^3
• Polarizability: 12.927431 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false