1-cyclopropyl-3-phenylpropane-1,3-dione

• ChemBase ID: 270874
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: C1(C(=O)CC(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1ccccc1)CC(=O)C1CC1
• InChI: InChI=1S/C12H12O2/c13-11(8-12(14)10-6-7-10)9-4-2-1-3-5-9/h1-5,10H,6-8H2
• InChIKey: ZEPXXRGMHZRBKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-3-phenylpropane-1,3-dione
• IUPAC Traditional name: 1-cyclopropyl-3-phenylpropane-1,3-dione
• Synonyms: 1-cyclopropyl-3-phenylpropane-1,3-dione

Database IDs

• MDL Number: MFCD11178649
• PubChem SID: 164326784
• PubChem CID: 23281977

CALCULATED PROPERTIES

• Acid pKa: 9.034707
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5324168
• LogD (pH = 7.4): 2.522594
• Log P: 2.5325434
• Molar Refractivity: 53.7552 cm^3
• Polarizability: 20.770325 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%