4-hydroxy-2,5-dimethylbenzaldehyde

• ChemBase ID: 67144
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C(=O)c1c(cc(c(c1)C)O)C
• Canonical SMILES: O=Cc1cc(C)c(cc1C)O
• InChI: InChI=1S/C9H10O2/c1-6-4-9(11)7(2)3-8(6)5-10/h3-5,11H,1-2H3
• InChIKey: XLIMLVMYIYSMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85231-15-8
• MDL Number: MFCD03411744
• PubChem SID: 162032880
• PubChem CID: 12827290

CALCULATED PROPERTIES

• Acid pKa: 7.7777324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4067545
• LogD (pH = 7.4): 2.258138
• Log P: 2.4090257
• Molar Refractivity: 44.7053 cm^3
• Polarizability: 16.353321 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+%; 97%