sodium (2-oxocyclohexylidene)methanolate

• ChemBase ID: 276188
• Molecular Formular: C7H9NaO2
• Molecular Mass: 148.13493
• Monoisotopic Mass: 148.05002381
• SMILES: C\1(=C/[O-])/C(=O)CCCC1.[Na+]
• Canonical SMILES: [O-]/C=C\1/CCCCC1=O.[Na+]
• InChI: InChI=1S/C7H10O2.Na/c8-5-6-3-1-2-4-7(6)9;/h5,8H,1-4H2;/q;+1/p-1
• InChIKey: KUDIADBKFNARIF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2-oxocyclohexylidene)methanolate
• IUPAC Traditional name: sodium (2-oxocyclohexylidene)methanolate
• Synonyms: sodium (2-oxocyclohexylidene)methanolate

Database IDs

• MDL Number: MFCD18870119
• PubChem SID: 164332098
• PubChem CID: 54594049

CALCULATED PROPERTIES

• Acid pKa: 8.634534
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3487711
• LogD (pH = 7.4): 1.3244992
• Log P: 1.3490894
• Molar Refractivity: 45.1533 cm^3
• Polarizability: 13.062881 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): -2.927

Product Information

• Purity: 95%