octadecanoic acid stannane

• ChemBase ID: 155565
• Molecular Formular: C18H36O2Sn
• Molecular Mass: 403.17824
• Monoisotopic Mass: 404.17372439
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O.[Sn]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)O.[Sn]
• InChI: InChI=1S/C18H36O2.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2-17H2,1H3,(H,19,20)
• InChIKey: JIVYAYWWEQOVRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecanoic acid stannane
• IUPAC Traditional name: stearic acid stannane
• Synonyms: Stannous octadecanoate; Tin(II) stearate

Database IDs

• CAS Number: 6994-59-8
• EC Number: 230-266-5
• MDL Number: MFCD00050720
• PubChem SID: 24899566; 162249703
• PubChem CID: 16219960

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.4899144
• LogD (pH = 7.4): 4.7307796
• Log P: 7.14572
• Molar Refractivity: 86.2856 cm^3
• Polarizability: 34.402832 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: off-white to tan

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90%
• Empirical Formula (Hill Notation): C36H70O4Sn