5-phenoxypentanal

• ChemBase ID: 236624
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O=CCCCCOc1ccccc1
• Canonical SMILES: O=CCCCCOc1ccccc1
• InChI: InChI=1S/C11H14O2/c12-9-5-2-6-10-13-11-7-3-1-4-8-11/h1,3-4,7-9H,2,5-6,10H2
• InChIKey: HFSIJIPAVOMXEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenoxypentanal
• IUPAC Traditional name: 5-phenoxypentanal
• Synonyms: 5-phenoxypentanal

Database IDs

• MDL Number: MFCD17252877
• PubChem SID: 164292534
• PubChem CID: 13214211

CALCULATED PROPERTIES

• Acid pKa: 15.230627
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1051843
• LogD (pH = 7.4): 2.1051843
• Log P: 2.1051843
• Molar Refractivity: 51.7358 cm^3
• Polarizability: 20.285154 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.201

Product Information

• Purity: 95%