2-hydroxy-3,6-dimethylbenzaldehyde

• ChemBase ID: 67145
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C(=O)c1c(c(ccc1C)C)O
• Canonical SMILES: O=Cc1c(C)ccc(c1O)C
• InChI: InChI=1S/C9H10O2/c1-6-3-4-7(2)9(11)8(6)5-10/h3-5,11H,1-2H3
• InChIKey: WTHUWXPBPNTSHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3,6-dimethylbenzaldehyde
• IUPAC Traditional name: 2-hydroxy-3,6-dimethylbenzaldehyde
• Synonyms: 2-Hydroxy-3,6-dimethylbenzaldehyde

Database IDs

• CAS Number: 1666-04-2
• MDL Number: MFCD04037328
• PubChem SID: 162032881
• PubChem CID: 819297

CALCULATED PROPERTIES

• Acid pKa: 8.875925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.058844
• LogD (pH = 7.4): 3.0448427
• Log P: 3.0590255
• Molar Refractivity: 44.7053 cm^3
• Polarizability: 16.355696 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

Product Information

• Purity: 95+%