3-(4-methylphenyl)propanal

• ChemBase ID: 812761
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: C(=O)CCc1ccc(cc1)C
• Canonical SMILES: O=CCCc1ccc(cc1)C
• InChI: InChI=1S/C10H12O/c1-9-4-6-10(7-5-9)3-2-8-11/h4-8H,2-3H2,1H3
• InChIKey: ABGZWIFTZXUDGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)propanal
• IUPAC Traditional name: benzenepropanal, 4-methyl-
• Synonyms: 3-(4-METHYLPHENYL)PROPIONALDEHYDE

Database IDs

• CAS Number: 5406/12/2

CALCULATED PROPERTIES

• Acid pKa: 17.550682
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.410368
• LogD (pH = 7.4): 2.410368
• Log P: 2.410368
• Molar Refractivity: 46.0824 cm^3
• Polarizability: 17.705614 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%