3-(3-phenylpropoxy)benzaldehyde

• ChemBase ID: 273378
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: O=Cc1cc(OCCCc2ccccc2)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OCCCc1ccccc1
• InChI: InChI=1S/C16H16O2/c17-13-15-8-4-10-16(12-15)18-11-5-9-14-6-2-1-3-7-14/h1-4,6-8,10,12-13H,5,9,11H2
• InChIKey: LUQFENNLCJFNBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenylpropoxy)benzaldehyde
• IUPAC Traditional name: 3-(3-phenylpropoxy)benzaldehyde
• Synonyms: 3-(3-phenylpropoxy)benzaldehyde

Database IDs

• MDL Number: MFCD09712117
• PubChem SID: 164329288
• PubChem CID: 20992482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.98578
• LogD (pH = 7.4): 3.98578
• Log P: 3.98578
• Molar Refractivity: 73.0738 cm^3
• Polarizability: 27.959564 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.255

Product Information

• Purity: 95%