sodium pentanoate

• ChemBase ID: 109367
• Molecular Formular: C5H9NaO2
• Molecular Mass: 124.11353
• Monoisotopic Mass: 124.05002381
• SMILES: [Na+].CCCCC(=O)[O-]
• Canonical SMILES: CCCCC(=O)[O-].[Na+]
• InChI: InChI=1S/C5H10O2.Na/c1-2-3-4-5(6)7;/h2-4H2,1H3,(H,6,7);/q;+1/p-1
• InChIKey: LHYPLJGBYPAQAK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium pentanoate
• IUPAC Traditional name: potassium valerate; sodium valerate
• Synonyms: SODIUM VALERATE; Pentanoic Acid Sodium Salt; Sodium n-Valerate; Sodium Pentanoate; Sodium Valerate; Valeric Acid Sodium Salt

Database IDs

• CAS Number: 6106-41-8
• PubChem SID: 162094959
• PubChem CID: 3669864

CALCULATED PROPERTIES

• Acid pKa: 5.0138073
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.75783914
• LogD (pH = 7.4): -0.9914923
• Log P: 1.3663274
• Molar Refractivity: 37.3097 cm^3
• Polarizability: 10.361316 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid

DETAILS

MP Biomedicals - 05210794

MP Biomedicals Rare Chemical collection