sodium cyclohexanecarboxylate

• ChemBase ID: 288297
• Molecular Formular: C7H11NaO2
• Molecular Mass: 150.15081
• Monoisotopic Mass: 150.06567387
• SMILES: O=C(C1CCCCC1)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C1CCCCC1.[Na+]
• InChI: InChI=1S/C7H12O2.Na/c8-7(9)6-4-2-1-3-5-6;/h6H,1-5H2,(H,8,9);/q;+1/p-1
• InChIKey: XTIVBOWLUYDHKE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium cyclohexanecarboxylate
• IUPAC Traditional name: sodium cyclohexane-1-carboxylate
• Synonyms: Sodium cyclohexanecarboxylate

Database IDs

• CAS Number: 136-01-6
• MDL Number: MFCD08797386
• PubChem SID: 180673828
• PubChem CID: 23673627

CALCULATED PROPERTIES

• Acid pKa: 4.819196
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1277055
• LogD (pH = 7.4): -0.6454674
• Log P: 1.8901565
• Molar Refractivity: 44.683 cm^3
• Polarizability: 13.309165 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%