lithium(1+) ion 4-cyclohexylbutanoate

• ChemBase ID: 137745
• Molecular Formular: C10H17LiO2
• Molecular Mass: 176.18178
• Monoisotopic Mass: 176.13885933
• SMILES: [Li+].C1CCC(CC1)CCCC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CCCC1CCCCC1.[Li+]
• InChI: InChI=1S/C10H18O2.Li/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h9H,1-8H2,(H,11,12);/q;+1/p-1
• InChIKey: URLCIQQRJXWBIF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 4-cyclohexylbutanoate
• IUPAC Traditional name: lithium(1+) ion 4-cyclohexylbutanoate
• Synonyms: Lithium cyclohexanebutyrate

Database IDs

• CAS Number: 62638-00-0
• EC Number: 263-664-2
• MDL Number: MFCD00036394
• PubChem SID: 24853679; 162232006
• PubChem CID: 4438973

CALCULATED PROPERTIES

• Acid pKa: 5.0541363
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3894231
• LogD (pH = 7.4): 0.6476406
• Log P: 2.9678953
• Molar Refractivity: 58.4601 cm^3
• Polarizability: 18.819902 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder and chunks
• Melting Point: 211-219 °C(lit.)

Safety Information

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

Product Information

• Linear Formula: C6H11(CH2)3CO2Li

DETAILS

Sigma Aldrich - 228249

Application
Lithium standard salt for organic systems. Lot specific assay on label.