1-[4-(pentyloxy)phenyl]ethan-1-one

• ChemBase ID: 233698
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: C(=O)(c1ccc(cc1)OCCCCC)C
• Canonical SMILES: CCCCCOc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C13H18O2/c1-3-4-5-10-15-13-8-6-12(7-9-13)11(2)14/h6-9H,3-5,10H2,1-2H3
• InChIKey: KJQMDQDQXJDXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pentyloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(pentyloxy)phenyl]ethanone
• Synonyms: 1-[4-(pentyloxy)phenyl]ethanone

Database IDs

• CAS Number: 5467-56-1
• MDL Number: MFCD00027266
• PubChem SID: 164289608
• PubChem CID: 79598

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.1416898
• LogD (pH = 7.4): 3.1416898
• Log P: 3.1416898
• Molar Refractivity: 61.3986 cm^3
• Polarizability: 23.95017 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.276037
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.917

Product Information

• Purity: 95%