1-cyclopropylpentane-1,3-dione

• ChemBase ID: 266132
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C1(C(=O)CC(=O)CC)CC1
• Canonical SMILES: CCC(=O)CC(=O)C1CC1
• InChI: InChI=1S/C8H12O2/c1-2-7(9)5-8(10)6-3-4-6/h6H,2-5H2,1H3
• InChIKey: OWEWZFCREOKWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11188870
• PubChem SID: 164322042
• PubChem CID: 21949865

CALCULATED PROPERTIES

• Acid pKa: 8.170074
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8075391
• LogD (pH = 7.4): 1.7404042
• Log P: 1.8084658
• Molar Refractivity: 38.1161 cm^3
• Polarizability: 14.890126 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.652

Product Information

• Purity: 95%