2-(3-methylphenyl)propanedial

• ChemBase ID: 10465
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1(cccc(c1)C(C=O)C=O)C
• Canonical SMILES: O=CC(c1cccc(c1)C)C=O
• InChI: InChI=1S/C10H10O2/c1-8-3-2-4-9(5-8)10(6-11)7-12/h2-7,10H,1H3
• InChIKey: XELVNYQHLUBJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 849021-24-5
• MDL Number: MFCD03426050
• PubChem SID: 160973772
• PubChem CID: 3856855

CALCULATED PROPERTIES

• Acid pKa: 0.09366504
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6546419
• LogD (pH = 7.4): -1.6572932
• Log P: 1.5418619
• Molar Refractivity: 46.8477 cm^3
• Polarizability: 17.755997 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false