3-(2,5-dimethylphenoxymethyl)-4-methoxybenzaldehyde

• ChemBase ID: 25885
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c1(c(ccc(c1)C=O)OC)COc1c(ccc(c1)C)C
• Canonical SMILES: COc1ccc(cc1COc1cc(C)ccc1C)C=O
• InChI: InChI=1S/C17H18O3/c1-12-4-5-13(2)17(8-12)20-11-15-9-14(10-18)6-7-16(15)19-3/h4-10H,11H2,1-3H3
• InChIKey: USJICQGUHGTYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylphenoxymethyl)-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-(2,5-dimethylphenoxymethyl)-4-methoxybenzaldehyde
• Synonyms: 3-[(2,5-Dimethylphenoxy)methyl]-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD03074389
• PubChem SID: 160989192
• PubChem CID: 4244575

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 4.1217217
• LogD (pH = 7.4): 4.1217217
• Log P: 4.1217217
• Molar Refractivity: 80.2634 cm^3
• Polarizability: 30.376364 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false