2-(4-methylphenyl)acetaldehyde

• ChemBase ID: 107945
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: Cc1ccc(CC=O)cc1
• Canonical SMILES: O=CCc1ccc(cc1)C
• InChI: InChI=1S/C9H10O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,7H,6H2,1H3
• InChIKey: CIXAYNMKFFQEFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)acetaldehyde
• IUPAC Traditional name: benzeneacetaldehyde, 4-methyl-
• Synonyms: p-METHYLPHENYLACETALDEHYDE

Database IDs

• CAS Number: 104-09-6
• EC Number: 203-173-2
• PubChem SID: 162094043
• PubChem CID: 61006

CALCULATED PROPERTIES

• Acid pKa: 15.136896
• 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: 15.858468 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204°C
• Density: 1.019 g/ml

DETAILS

MP Biomedicals - 05205559

50% Solution in phenylethyl alcohol.