lithium(1+) ion 12-hydroxyoctadecanoate

• ChemBase ID: 109236
• Molecular Formular: C18H35LiO3
• Molecular Mass: 306.4097
• Monoisotopic Mass: 306.27462453
• SMILES: [Li+].CCCCCCC(O)CCCCCCCCCCC(=O)[O-]
• Canonical SMILES: CCCCCCC(CCCCCCCCCCC(=O)[O-])O.[Li+]
• InChI: InChI=1S/C18H36O3.Li/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h17,19H,2-16H2,1H3,(H,20,21);/q;+1/p-1
• InChIKey: FPLIHVCWSXLMPX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 12-hydroxyoctadecanoate
• IUPAC Traditional name: LithoTab 12-hydroxyoctadecanoate; lithium(1+) ion 12-hydroxyoctadecanoate
• Synonyms: LITHIUM 12-HYDROXYSTEARATE

Database IDs

• CAS Number: 7620-77-1
• PubChem SID: 162096107
• PubChem CID: 111018; 23668746
• Chemspider ID: 99662
• Wikipedia Title: Lithium_12-hydroxystearate

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.103196
• LogD (pH = 7.4): 3.3440611
• Log P: 5.7590017
• Molar Refractivity: 98.7922 cm^3
• Polarizability: 34.90064 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White powder
• Melting Point: >200 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• Risk Statements: R:14/15-34
• Safety Statements: S:8-45

DETAILS

MP Biomedicals - 05210308

MP Biomedicals Rare Chemical collection