2-(3,4-dimethoxyphenyl)propanal

• ChemBase ID: 247273
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1c(ccc(c1OC)OC)C(C=O)C
• Canonical SMILES: O=CC(c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C11H14O3/c1-8(7-12)9-4-5-10(13-2)11(6-9)14-3/h4-8H,1-3H3
• InChIKey: SGUITGYYSSRXRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)propanal
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)propanal
• Synonyms: 2-(3,4-dimethoxyphenyl)propanal

Database IDs

• MDL Number: MFCD11935403
• PubChem SID: 164303183
• PubChem CID: 20514626

CALCULATED PROPERTIES

• Acid pKa: 15.028211
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6800216
• LogD (pH = 7.4): 1.6800216
• Log P: 1.6800216
• Molar Refractivity: 53.9411 cm^3
• Polarizability: 20.959354 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.751

Product Information

• Purity: 95%