1-{4-[(2-ethylhexyl)oxy]phenyl}ethan-1-one

• ChemBase ID: 233742
• Molecular Formular: C16H24O2
• Molecular Mass: 248.36056
• Monoisotopic Mass: 248.17763001
• SMILES: C(=O)(c1ccc(OCC(CC)CCCC)cc1)C
• Canonical SMILES: CCCCC(COc1ccc(cc1)C(=O)C)CC
• InChI: InChI=1S/C16H24O2/c1-4-6-7-14(5-2)12-18-16-10-8-15(9-11-16)13(3)17/h8-11,14H,4-7,12H2,1-3H3
• InChIKey: YUMOBFWFAISUNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-ethylhexyl)oxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2-ethylhexyl)oxy]phenyl}ethanone
• Synonyms: 1-{4-[(2-ethylhexyl)oxy]phenyl}ethanone

Database IDs

• MDL Number: MFCD04622287
• PubChem SID: 164289652
• PubChem CID: 4464468

CALCULATED PROPERTIES

• Acid pKa: 16.275724
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3958
• LogD (pH = 7.4): 4.3958
• Log P: 4.3958
• Molar Refractivity: 75.0722 cm^3
• Polarizability: 29.484829 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.374

Product Information

• Purity: 95%