2-phenylpentanal

• ChemBase ID: 246033
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: O=CC(c1ccccc1)CCC
• Canonical SMILES: CCCC(c1ccccc1)C=O
• InChI: InChI=1S/C11H14O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h3-5,7-9,11H,2,6H2,1H3
• InChIKey: UIXIZFIUMREAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpentanal
• IUPAC Traditional name: 2-phenylpentanal
• Synonyms: 2-phenylpentanal

Database IDs

• MDL Number: MFCD19301167
• PubChem SID: 164301943
• PubChem CID: 14715228

CALCULATED PROPERTIES

• Acid pKa: 15.94483
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8845015
• LogD (pH = 7.4): 2.8845015
• Log P: 2.8845015
• Molar Refractivity: 50.2167 cm^3
• Polarizability: 19.630781 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.151

Product Information

• Purity: 95%