5-(4-tert-butylphenyl)furan-2-carbaldehyde

• ChemBase ID: 285031
• Molecular Formular: C15H16O2
• Molecular Mass: 228.28634
• Monoisotopic Mass: 228.11502975
• SMILES: c1(oc(cc1)C=O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C15H16O2/c1-15(2,3)12-6-4-11(5-7-12)14-9-8-13(10-16)17-14/h4-10H,1-3H3
• InChIKey: YTOKXAQEJOFNOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4-tert-butylphenyl)furan-2-carbaldehyde
• Synonyms: 5-(4-tert-butylphenyl)furan-2-carbaldehyde

Database IDs

• MDL Number: MFCD06802644
• PubChem SID: 180670562
• PubChem CID: 22566716

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8582776
• LogD (pH = 7.4): 3.8582776
• Log P: 3.8582776
• Molar Refractivity: 68.7125 cm^3
• Polarizability: 27.373177 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 4.595

Product Information

• Purity: 95%