1-phenyloctane-1,3-dione

• ChemBase ID: 270908
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: C(=O)(CC(=O)CCCCC)c1ccccc1
• Canonical SMILES: CCCCCC(=O)CC(=O)c1ccccc1
• InChI: InChI=1S/C14H18O2/c1-2-3-5-10-13(15)11-14(16)12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3
• InChIKey: KZMBNCLCSWGJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyloctane-1,3-dione
• IUPAC Traditional name: 1-phenyloctane-1,3-dione
• Synonyms: 1-phenyloctane-1,3-dione

Database IDs

• MDL Number: MFCD11178609
• PubChem SID: 164326818
• PubChem CID: 15783644

CALCULATED PROPERTIES

• Acid pKa: 8.8839855
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.78681
• LogD (pH = 7.4): 3.7729778
• Log P: 3.7869892
• Molar Refractivity: 64.7859 cm^3
• Polarizability: 25.188677 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.204

Product Information

• Purity: 95%