3-(4-tert-butylphenoxymethyl)-4-methoxybenzaldehyde

• ChemBase ID: 25831
• Molecular Formular: C19H22O3
• Molecular Mass: 298.37618
• Monoisotopic Mass: 298.15689456
• SMILES: c1(c(ccc(c1)C=O)OC)COc1ccc(C(C)(C)C)cc1
• Canonical SMILES: COc1ccc(cc1COc1ccc(cc1)C(C)(C)C)C=O
• InChI: InChI=1S/C19H22O3/c1-19(2,3)16-6-8-17(9-7-16)22-13-15-11-14(12-20)5-10-18(15)21-4/h5-12H,13H2,1-4H3
• InChIKey: ALTPVANEVVCQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenoxymethyl)-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-(4-tert-butylphenoxymethyl)-4-methoxybenzaldehyde
• Synonyms: 3-[(4-tert-Butylphenoxy)methyl]-4-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD01459873
• PubChem SID: 160989138
• PubChem CID: 673672

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.639935
• LogD (pH = 7.4): 4.639935
• Log P: 4.639935
• Molar Refractivity: 88.8469 cm^3
• Polarizability: 34.138706 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false