3-cyclohexylpropanal

• ChemBase ID: 165219
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: C1CCCCC1CCC=O
• Canonical SMILES: O=CCCC1CCCCC1
• InChI: InChI=1S/C9H16O/c10-8-4-7-9-5-2-1-3-6-9/h8-9H,1-7H2
• InChIKey: RKFNAZGRJVNWEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexylpropanal
• IUPAC Traditional name: 3-cyclohexylpropanal
• Synonyms: Cyclohexanepropionaldehyde; 3-(Cyclohexyl)propionaldehyde; NSC 20772; 3-Cyclohexylpropanal

Database IDs

• CAS Number: 4361-28-8
• PubChem SID: 162259352
• PubChem CID: 78070

CALCULATED PROPERTIES

• Acid pKa: 15.371412
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3647103
• LogD (pH = 7.4): 2.3647103
• Log P: 2.3647103
• Molar Refractivity: 42.0966 cm^3
• Polarizability: 16.652328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: Thick Oil

Safety Information

• Storage Condition: -20°C Freezer