4-hydroxy-2,6-dimethylbenzaldehyde

• ChemBase ID: 52401
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C(=O)c1c(cc(cc1C)O)C
• Canonical SMILES: O=Cc1c(C)cc(cc1C)O
• InChI: InChI=1S/C9H10O2/c1-6-3-8(11)4-7(2)9(6)5-10/h3-5,11H,1-2H3
• InChIKey: XXTRGLCPRZQPHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,6-dimethylbenzaldehyde
• IUPAC Traditional name: 4-hydroxy-2,6-dimethylbenzaldehyde
• Synonyms: 2,6-Dimethyl-4-hydroxybenzaldehyde; 4-Hydroxy-2,6-dimethylbenzaldehyde; 3,5-Dimethyl-4-formylphenol; 1,3-Dimethyl-2-formyl-5-hydroxybenzene; 2,6-diMethyl-4-hydroxy benzaldehyde

Database IDs

• CAS Number: 70547-87-4
• MDL Number: MFCD00016979
• PubChem SID: 162057164
• PubChem CID: 591072

CALCULATED PROPERTIES

• Acid pKa: 7.5573535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4052606
• LogD (pH = 7.4): 2.181494
• Log P: 2.4090257
• Molar Refractivity: 44.7053 cm^3
• Polarizability: 16.353647 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-195°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%