3-(2,6-dimethylphenoxymethyl)-4-methoxybenzaldehyde

• ChemBase ID: 25832
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: c1(COc2c(cccc2C)C)c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1COc1c(C)cccc1C)C=O
• InChI: InChI=1S/C17H18O3/c1-12-5-4-6-13(2)17(12)20-11-15-9-14(10-18)7-8-16(15)19-3/h4-10H,11H2,1-3H3
• InChIKey: CPXYVPDEEYJVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethylphenoxymethyl)-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-(2,6-dimethylphenoxymethyl)-4-methoxybenzaldehyde
• Synonyms: 3-[(2,6-Dimethylphenoxy)methyl]-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD02055669
• PubChem SID: 160989139
• PubChem CID: 590870

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• 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: 30.377577 Å^3
• Polar Surface Area: 35.53 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false