2-(3-methylphenyl)acetaldehyde

• ChemBase ID: 813116
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: C(C=O)c1cc(ccc1)C
• Canonical SMILES: O=CCc1cccc(c1)C
• InChI: InChI=1S/C9H10O/c1-8-3-2-4-9(7-8)5-6-10/h2-4,6-7H,5H2,1H3
• InChIKey: YGHDVPXYUQDBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)acetaldehyde
• IUPAC Traditional name: 2-(3-methylphenyl)acetaldehyde
• Synonyms: (3-METHYLPHENYL)ACETALDEHYDE

Database IDs

• CAS Number: 72927-80-1

CALCULATED PROPERTIES

• Acid pKa: 15.174288
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9657992
• LogD (pH = 7.4): 1.9657992
• Log P: 1.9657992
• Molar Refractivity: 41.4814 cm^3
• Polarizability: 15.858498 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%