2-(3,5-dimethylphenyl)-2-oxoacetaldehyde

• ChemBase ID: 243602
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: c1(C(=O)C=O)cc(cc(c1)C)C
• Canonical SMILES: O=CC(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C10H10O2/c1-7-3-8(2)5-9(4-7)10(12)6-11/h3-6H,1-2H3
• InChIKey: COKLAMNWIKZGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenyl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(3,5-dimethylphenyl)-2-oxoacetaldehyde
• Synonyms: 2-(3,5-dimethylphenyl)-2-oxoacetaldehyde

Database IDs

• MDL Number: MFCD22578714
• PubChem SID: 164299512
• PubChem CID: 71757295

CALCULATED PROPERTIES

• Acid pKa: 14.372795
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6474068
• LogD (pH = 7.4): 2.6474068
• Log P: 2.6474068
• Molar Refractivity: 47.3995 cm^3
• Polarizability: 17.657557 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.277

Product Information

• Purity: 95%