5-propylcyclohexane-1,3-dione

• ChemBase ID: 91392
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: O=C1CC(CCC)CC(=O)C1
• Canonical SMILES: CCCC1CC(=O)CC(=O)C1
• InChI: InChI=1S/C9H14O2/c1-2-3-7-4-8(10)6-9(11)5-7/h7H,2-6H2,1H3
• InChIKey: RHELOIKNLIFWEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propylcyclohexane-1,3-dione
• IUPAC Traditional name: 5-propylcyclohexane-1,3-dione
• Synonyms: 5-Propylcyclohexane-1,3-dione 98%

Database IDs

• MDL Number: MFCD00129456
• PubChem SID: 162078091
• PubChem CID: 2737224

CALCULATED PROPERTIES

• Acid pKa: 3.3862565
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.08455915
• LogD (pH = 7.4): -1.1271294
• Log P: 1.9970673
• Molar Refractivity: 42.6912 cm^3
• Polarizability: 16.72679 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant