2-hydroxy-4,5-dimethylbenzaldehyde

• ChemBase ID: 280796
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1(c(cc(c(c1)C)C)O)C=O
• Canonical SMILES: O=Cc1cc(C)c(cc1O)C
• InChI: InChI=1S/C9H10O2/c1-6-3-8(5-10)9(11)4-7(6)2/h3-5,11H,1-2H3
• InChIKey: PWFKERWVXUISSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4,5-dimethylbenzaldehyde
• IUPAC Traditional name: 2-hydroxy-4,5-dimethylbenzaldehyde
• Synonyms: 2-hydroxy-4,5-dimethylbenzaldehyde

Database IDs

• MDL Number: MFCD06740693
• PubChem SID: 180666327
• PubChem CID: 7172057

CALCULATED PROPERTIES

• Acid pKa: 8.842524
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0588295
• LogD (pH = 7.4): 3.0437293
• Log P: 3.0590255
• Molar Refractivity: 44.7053 cm^3
• Polarizability: 16.353748 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 2.761

Product Information

• Purity: 95%