1-phenylcyclobutane-1-carbaldehyde

• ChemBase ID: 796216
• Molecular Formular: C11H12O
• Molecular Mass: 160.21238
• Monoisotopic Mass: 160.088815
• SMILES: C1(CCC1)(C=O)c1ccccc1
• Canonical SMILES: O=CC1(CCC1)c1ccccc1
• InChI: InChI=1S/C11H12O/c12-9-11(7-4-8-11)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2
• InChIKey: ZCECDJPMXUAMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylcyclobutane-1-carbaldehyde
• IUPAC Traditional name: 1-phenylcyclobutane-1-carbaldehyde
• Synonyms: Cyclobutanecarboxaldehyde, 1-phenyl-

Database IDs

• CAS Number: 1469-83-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.532221
• LogD (pH = 7.4): 2.532221
• Log P: 2.532221
• Molar Refractivity: 48.3145 cm^3
• Polarizability: 18.891125 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%