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

• ChemBase ID: 233824
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: C(=O)(c1ccc(cc1)OCCCCCCC)C
• Canonical SMILES: CCCCCCCOc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H22O2/c1-3-4-5-6-7-12-17-15-10-8-14(9-11-15)13(2)16/h8-11H,3-7,12H2,1-2H3
• InChIKey: IHSRWPYWJCRGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37062-61-6
• MDL Number: MFCD04625440
• PubChem SID: 164289734
• PubChem CID: 577944

CALCULATED PROPERTIES

• Acid pKa: 16.276037
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.030827
• LogD (pH = 7.4): 4.030827
• Log P: 4.030827
• Molar Refractivity: 70.6006 cm^3
• Polarizability: 27.639683 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.975

Product Information

• Purity: 95%