4-[(4-tert-butylphenyl)methoxy]-3-ethoxybenzaldehyde

• ChemBase ID: 231520
• Molecular Formular: C20H24O3
• Molecular Mass: 312.40276
• Monoisotopic Mass: 312.17254463
• SMILES: c1(c(OCc2ccc(C(C)(C)C)cc2)ccc(c1)C=O)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H24O3/c1-5-22-19-12-16(13-21)8-11-18(19)23-14-15-6-9-17(10-7-15)20(2,3)4/h6-13H,5,14H2,1-4H3
• InChIKey: MFSGFBSZRKKSEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-tert-butylphenyl)methoxy]-3-ethoxybenzaldehyde
• IUPAC Traditional name: 4-[(4-tert-butylphenyl)methoxy]-3-ethoxybenzaldehyde
• Synonyms: 4-(4-tert-Butyl-benzyloxy)-3-ethoxy-benzaldehyde

Database IDs

• MDL Number: MFCD03973115
• PubChem SID: 164287430
• PubChem CID: 2414251

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.996743
• LogD (pH = 7.4): 4.996743
• Log P: 4.996743
• Molar Refractivity: 93.5955 cm^3
• Polarizability: 35.985416 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 5.573

Product Information

• Purity: 95%