tin(2+) ion dioctanoate

• ChemBase ID: 111309
• Molecular Formular: C16H30O4Sn
• Molecular Mass: 405.108
• Monoisotopic Mass: 406.11660344
• SMILES: [Sn+2].CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Sn+2]
• InChI: InChI=1S/2C8H16O2.Sn/c2*1-2-3-4-5-6-7-8(9)10;/h2*2-7H2,1H3,(H,9,10);/q;;+2/p-2
• InChIKey: JQZRVMZHTADUSY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: tin(2+) ion dioctanoate
• IUPAC Traditional name: tin, ion (sn2+) dioctanoate
• Synonyms: Stannous octoate; 2-Ethylhexanoic acid tin(II) salt; Stannous 2-ethylhexanoate; Tin(II) 2-ethylhexanoate; STANNOUS CAPRYLATE

Database IDs

• CAS Number: 301-10-0
• EC Number: 206-108-6
• PubChem SID: 162096598
• PubChem CID: 159632

CALCULATED PROPERTIES

• Acid pKa: 5.192975
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2191668
• LogD (pH = 7.4): 0.510514
• Log P: 2.7000334
• Molar Refractivity: 51.1127 cm^3
• Polarizability: 15.86637 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.25 g/ml