5-methyl-1-phenylhexan-1-one

• ChemBase ID: 263870
• Molecular Formular: C13H18O
• Molecular Mass: 190.28142
• Monoisotopic Mass: 190.1357652
• SMILES: C(=O)(c1ccccc1)CCCC(C)C
• Canonical SMILES: CC(CCCC(=O)c1ccccc1)C
• InChI: InChI=1S/C13H18O/c1-11(2)7-6-10-13(14)12-8-4-3-5-9-12/h3-5,8-9,11H,6-7,10H2,1-2H3
• InChIKey: GDLHZUSLTJYZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-phenylhexan-1-one
• IUPAC Traditional name: 5-methyl-1-phenylhexan-1-one
• Synonyms: 5-methyl-1-phenylhexan-1-one

Database IDs

• MDL Number: MFCD11655121
• PubChem SID: 164319780
• PubChem CID: 570692

CALCULATED PROPERTIES

• Acid pKa: 17.118788
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8521543
• LogD (pH = 7.4): 3.8521543
• Log P: 3.8521543
• Molar Refractivity: 59.4393 cm^3
• Polarizability: 23.304676 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.096

Product Information

• Purity: 95%