pentasodium pentane-1,2,3,4,5-pentacarboxylate

• ChemBase ID: 176318
• Molecular Formular: C10H7Na5O10
• Molecular Mass: 402.10543
• Monoisotopic Mass: 401.95276783
• SMILES: C(C(C(C(CC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)C(C(C(=O)[O-])CC(=O)[O-])C(C(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H12O10.5Na/c11-5(12)1-3(8(15)16)7(10(19)20)4(9(17)18)2-6(13)14;;;;;/h3-4,7H,1-2H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;;/q;5*+1/p-5
• InChIKey: NMXKGQOINFLGPX-UHFFFAOYSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: pentasodium pentane-1,2,3,4,5-pentacarboxylate
• IUPAC Traditional name: pentasodium pentane-1,2,3,4,5-pentacarboxylate
• Synonyms: Pentasodium Pentane-1,2,3,4,5-pentacarboxylic Acid Trihydrate; 1,2,3,4,5-Pentanepentacarboxylic Acid Sodium Salt Trihydrate

Database IDs

• PubChem SID: 164232228
• PubChem CID: 71751505

CALCULATED PROPERTIES

• Acid pKa: 3.3161814
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -5.9263554
• LogD (pH = 7.4): -13.971904
• Log P: -1.3965434
• Molar Refractivity: 110.2452 cm^3
• Polarizability: 21.85149 Å^3
• Polar Surface Area: 200.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P273500

It is used as a detergent builder.