5-phenyl-2-propoxybenzaldehyde

• ChemBase ID: 50124
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: c1(cc(ccc1OCCC)c1ccccc1)C=O
• Canonical SMILES: CCCOc1ccc(cc1C=O)c1ccccc1
• InChI: InChI=1S/C16H16O2/c1-2-10-18-16-9-8-14(11-15(16)12-17)13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3
• InChIKey: LDPDAXLSZANBMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-2-propoxybenzaldehyde
• IUPAC Traditional name: 5-phenyl-2-propoxybenzaldehyde
• Synonyms: 4-Propoxy[1,1'-biphenyl]-3-carbaldehyde

Database IDs

• MDL Number: MFCD06249827
• PubChem SID: 162054887
• PubChem CID: 16768838

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0546327
• LogD (pH = 7.4): 4.0546327
• Log P: 4.0546327
• Molar Refractivity: 73.514 cm^3
• Polarizability: 29.441936 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false