1-cyclopropylhexane-1,3-dione

• ChemBase ID: 270974
• Molecular Formular: C9H14O2
• Molecular Mass: 154.20626
• Monoisotopic Mass: 154.09937969
• SMILES: C1(C(=O)CC(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)CC(=O)C1CC1
• InChI: InChI=1S/C9H14O2/c1-2-3-8(10)6-9(11)7-4-5-7/h7H,2-6H2,1H3
• InChIKey: FNELINRQDLONAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14657224
• PubChem SID: 164326884
• PubChem CID: 54592572

CALCULATED PROPERTIES

• Acid pKa: 7.9155993
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.251371
• LogD (pH = 7.4): 2.1374872
• Log P: 2.2530346
• Molar Refractivity: 42.7171 cm^3
• Polarizability: 16.72679 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.181

Product Information

• Purity: 95%