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

• ChemBase ID: 297551
• Molecular Formular: C16H24O2
• Molecular Mass: 248.36056
• Monoisotopic Mass: 248.17763001
• SMILES: CCCCCCCCOc1ccc(cc1)C(=O)C
• Canonical SMILES: CCCCCCCCOc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C16H24O2/c1-3-4-5-6-7-8-13-18-16-11-9-15(10-12-16)14(2)17/h9-12H,3-8,13H2,1-2H3
• InChIKey: VPKXMEDAPFGBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(octyloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(octyloxy)phenyl]ethanone
• Synonyms: 4'-n-Octyloxyacetophenone; 4-正辛基苯乙酮

Database IDs

• CAS Number: 37062-63-8
• MDL Number: MFCD00143208
• PubChem SID: 180683082
• PubChem CID: 2724918

CALCULATED PROPERTIES

• Acid pKa: 16.276037
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4753957
• LogD (pH = 7.4): 4.4753957
• Log P: 4.4753957
• Molar Refractivity: 75.2016 cm^3
• Polarizability: 29.484842 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否