2-(4-hydroxy-3-methoxyphenyl)acetaldehyde

• ChemBase ID: 53008
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: C(=O)Cc1cc(c(cc1)O)OC
• Canonical SMILES: O=CCc1ccc(c(c1)OC)O
• InChI: InChI=1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3
• InChIKey: GOQGGGANVKPMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-3-methoxyphenyl)acetaldehyde
• IUPAC Traditional name: homovanillin
• Synonyms: 2-(4-Hydroxy-3-methoxyphenyl)acetaldehyde

Database IDs

• CAS Number: 5703-24-2
• MDL Number: MFCD08703370
• PubChem SID: 162057771
• PubChem CID: 151276

CALCULATED PROPERTIES

• Acid pKa: 9.938884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9911256
• LogD (pH = 7.4): 0.9898956
• Log P: 0.99114126
• Molar Refractivity: 44.8843 cm^3
• Polarizability: 17.214533 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%