4-phenylcyclohexane-1-carbaldehyde

• ChemBase ID: 811874
• Molecular Formular: C13H16O
• Molecular Mass: 188.26554
• Monoisotopic Mass: 188.12011513
• SMILES: C1(CCC(CC1)c1ccccc1)C=O
• Canonical SMILES: O=CC1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C13H16O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-5,10-11,13H,6-9H2
• InChIKey: IMLXMWDBBUJWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylcyclohexane-1-carbaldehyde
• IUPAC Traditional name: 4-phenylcyclohexane-1-carbaldehyde
• Synonyms: 4-PHENYLCYCLOHEXANECARBOXALDEHYDE

Database IDs

• CAS Number: 1466-74-6

CALCULATED PROPERTIES

• Acid pKa: 18.577375
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1523633
• LogD (pH = 7.4): 3.1523633
• Log P: 3.1523633
• Molar Refractivity: 57.5641 cm^3
• Polarizability: 22.50604 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%