3-(2-methylphenyl)propanal

• ChemBase ID: 807631
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: C(=O)CCc1c(cccc1)C
• Canonical SMILES: O=CCCc1ccccc1C
• InChI: InChI=1S/C10H12O/c1-9-5-2-3-6-10(9)7-4-8-11/h2-3,5-6,8H,4,7H2,1H3
• InChIKey: CIHMXRXLWPQFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)propanal
• IUPAC Traditional name: 3-(2-methylphenyl)propanal
• Synonyms: 3-(2-METHYLPHENYL)PROPANAL

Database IDs

• CAS Number: 19564-40-0

CALCULATED PROPERTIES

• Acid pKa: 17.507708
• 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: 17.705772 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%