4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]-3-methoxybenzaldehyde

• ChemBase ID: 228971
• Molecular Formular: C21H26O3
• Molecular Mass: 326.42934
• Monoisotopic Mass: 326.18819469
• SMILES: c1(cc(c(c(c1)C)COc1c(cc(C=O)cc1)OC)C)C(C)(C)C
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OCc1c(C)cc(cc1C)C(C)(C)C
• InChI: InChI=1S/C21H26O3/c1-14-9-17(21(3,4)5)10-15(2)18(14)13-24-19-8-7-16(12-22)11-20(19)23-6/h7-12H,13H2,1-6H3
• InChIKey: GJNINYJLSYBUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]-3-methoxybenzaldehyde
• Synonyms: 4-(4-tert-Butyl-2,6-dimethyl-benzyloxy)-3-methoxy-benzaldehyde

Database IDs

• MDL Number: MFCD02725463
• PubChem SID: 164284881
• PubChem CID: 2377158

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6667776
• LogD (pH = 7.4): 5.6667776
• Log P: 5.6667776
• Molar Refractivity: 98.9293 cm^3
• Polarizability: 37.673206 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 5.942

Product Information

• Purity: 95%