4-phenylbutanal

• ChemBase ID: 797820
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: C(=O)CCCc1ccccc1
• Canonical SMILES: O=CCCCc1ccccc1
• InChI: InChI=1S/C10H12O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,9H,4-5,8H2
• InChIKey: NHFRGTVSKOPUBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbutanal
• IUPAC Traditional name: 4-phenylbutanal
• Synonyms: 4-Phenyl-butyraldehyde

Database IDs

• CAS Number: 18328-11-5

CALCULATED PROPERTIES

• Acid pKa: 17.4202
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.341515
• LogD (pH = 7.4): 2.341515
• Log P: 2.341515
• Molar Refractivity: 45.6422 cm^3
• Polarizability: 17.785896 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%