3-hydroxy-2-(4-methylphenyl)prop-2-enal

• ChemBase ID: 81974
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: O=C/C(=C/O)/c1ccc(cc1)C
• Canonical SMILES: O/C=C(\c1ccc(cc1)C)/C=O
• InChI: InChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)10(6-11)7-12/h2-7,11H,1H3
• InChIKey: FKRKKHBTIIWVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(4-methylphenyl)prop-2-enal
• IUPAC Traditional name: 3-hydroxy-2-(4-methylphenyl)prop-2-enal
• Synonyms: (2Z)-3-Hydroxy-2-(4-methylphenyl)acrylaldehyde; 4-[(1Z)-1-hydroxy-3-oxoprop-1-en-2-yl]toluene; (2Z)-3-Hydroxy-2-(4-methylphenyl)prop-2-enal

Database IDs

• MDL Number: MFCD00216899
• PubChem SID: 162069093
• PubChem CID: 21581733

CALCULATED PROPERTIES

• Acid pKa: 8.610762
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9650915
• LogD (pH = 7.4): 1.9394946
• Log P: 1.9654278
• Molar Refractivity: 47.837 cm^3
• Polarizability: 18.131393 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-134°C

Safety Information

• Storage Warning: Irritant