1-[3-(hexyloxy)phenyl]ethan-1-one

• ChemBase ID: 137860
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: CCCCCCOc1cccc(c1)C(=O)C
• Canonical SMILES: CCCCCCOc1cccc(c1)C(=O)C
• InChI: InChI=1S/C14H20O2/c1-3-4-5-6-10-16-14-9-7-8-13(11-14)12(2)15/h7-9,11H,3-6,10H2,1-2H3
• InChIKey: PZHLAKHVPWDONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(hexyloxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(hexyloxy)phenyl]ethanone
• Synonyms: 3′-(Hexyloxy)acetophenone; 3′-(己氧基)苯乙酮

Database IDs

• CAS Number: 37062-71-8
• MDL Number: MFCD00075025
• PubChem SID: 162232121
• PubChem CID: 577966

CALCULATED PROPERTIES

• Acid pKa: 15.953528
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5862584
• LogD (pH = 7.4): 3.5862584
• Log P: 3.5862584
• Molar Refractivity: 65.9996 cm^3
• Polarizability: 25.795395 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C14H20O2