3-(3-methylphenyl)propanal

• ChemBase ID: 807632
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: C(=O)CCc1cc(ccc1)C
• Canonical SMILES: O=CCCc1cccc(c1)C
• InChI: InChI=1S/C10H12O/c1-9-4-2-5-10(8-9)6-3-7-11/h2,4-5,7-8H,3,6H2,1H3
• InChIKey: MRAFYMRFDJVPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 95416-60-7

CALCULATED PROPERTIES

• Acid pKa: 17.46871
• 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: 17.705639 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%