sodium 1-cyclohexylcyclohexane-1-carboxylate

• ChemBase ID: 244673
• Molecular Formular: C13H21NaO2
• Molecular Mass: 232.29441
• Monoisotopic Mass: 232.14392419
• SMILES: C1(C(=O)[O-])(C2CCCCC2)CCCCC1.[Na+]
• Canonical SMILES: [O-]C(=O)C1(CCCCC1)C1CCCCC1.[Na+]
• InChI: InChI=1S/C13H22O2.Na/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11;/h11H,1-10H2,(H,14,15);/q;+1/p-1
• InChIKey: FAVJNHMEXSBXKP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-cyclohexylcyclohexane-1-carboxylate
• IUPAC Traditional name: sodium 1-cyclohexylcyclohexane-1-carboxylate
• Synonyms: sodium 1-cyclohexylcyclohexane-1-carboxylate

Database IDs

• MDL Number: MFCD22741229
• PubChem SID: 164300583
• PubChem CID: 23680422

CALCULATED PROPERTIES

• Acid pKa: 4.899559
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3505745
• LogD (pH = 7.4): 1.5847604
• Log P: 4.0477386
• Molar Refractivity: 70.3344 cm^3
• Polarizability: 23.614439 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 0.387

Product Information

• Purity: 95%