ammonium nonanoate

• ChemBase ID: 125832
• Molecular Formular: C9H21NO2
• Molecular Mass: 175.26854
• Monoisotopic Mass: 175.15722892
• SMILES: [NH4+].[O-]C(=O)CCCCCCCC
• Canonical SMILES: CCCCCCCCC(=O)[O-].[NH4+]
• InChI: InChI=1S/C9H18O2.H3N/c1-2-3-4-5-6-7-8-9(10)11;/h2-8H2,1H3,(H,10,11);1H3
• InChIKey: KLIDOSBTXDALBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium nonanoate
• IUPAC Traditional name: ammonium nonoate
• Synonyms: Ammonium pelargonate; Pelargonic acid ammonium salt; Ammonium nonanoate

Database IDs

• CAS Number: 63718-65-0
• PubChem SID: 162220177
• PubChem CID: 21902950
• Chemspider ID: 10653407
• Wikipedia Title: Ammonium_nonanoate

CALCULATED PROPERTIES

• Acid pKa: 5.2291803
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.687625
• LogD (pH = 7.4): 0.9894736
• Log P: 3.144602
• Molar Refractivity: 55.7137 cm^3
• Polarizability: 17.70581 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Clear, colorless to pale yellow liquid