2-(4-methylphenyl)propanedial

• ChemBase ID: 10103
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1(C(C=O)C=O)ccc(cc1)C
• Canonical SMILES: O=CC(c1ccc(cc1)C)C=O
• InChI: InChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)10(6-11)7-12/h2-7,10H,1H3
• InChIKey: TXQHUJPDCFREEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)propanedial
• IUPAC Traditional name: 2-(4-methylphenyl)propanedial
• Synonyms: 2-(4-methylphenyl)propanedial; 2-(4-Methylphenyl)malonaldehyde; (4-Methylphenyl)propane-1,3-dial; 4-(1,3-Dioxoprop-2-yl)toluene; (4-methylphenyl)malonaldehyde

Database IDs

• CAS Number: 53868-45-4; 27956-35-0
• MDL Number: MFCD01366397; MFCD00216506
• PubChem SID: 160973410
• PubChem CID: 2736930

CALCULATED PROPERTIES

• Acid pKa: 7.599043
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5384204
• LogD (pH = 7.4): 1.3292222
• Log P: 1.5418619
• Molar Refractivity: 46.8477 cm^3
• Polarizability: 17.75596 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C; 131-134°C; 135 - 137 °C
• Hydrophobicity(logP): 1.656

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%