2-hydroxy-3,5-dimethylbenzaldehyde

• ChemBase ID: 31511
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1(c(c(cc(c1)C)C)O)C=O
• Canonical SMILES: O=Cc1cc(C)cc(c1O)C
• InChI: InChI=1S/C9H10O2/c1-6-3-7(2)9(11)8(4-6)5-10/h3-5,11H,1-2H3
• InChIKey: DSXKMMAQDSAZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3,5-dimethylbenzaldehyde
• IUPAC Traditional name: 2-hydroxy-3,5-dimethylbenzaldehyde
• Synonyms: 2-Hydroxy-3,5-dimethyl-benzaldehyde; 2-hydroxy-3,5-dimethylbenzaldehyde

Database IDs

• CAS Number: 24623-61-8
• MDL Number: MFCD05625710
• PubChem SID: 160994818
• PubChem CID: 4770245

CALCULATED PROPERTIES

• Acid pKa: 9.123679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.058923
• LogD (pH = 7.4): 3.0509489
• Log P: 3.0590255
• Molar Refractivity: 44.7053 cm^3
• Polarizability: 16.354733 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false