1,3-dicyclopropylpropane-1,3-dione

• ChemBase ID: 65395
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: C(C(=O)C1CC1)C(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)CC(=O)C1CC1
• InChI: InChI=1S/C9H12O2/c10-8(6-1-2-6)5-9(11)7-3-4-7/h6-7H,1-5H2
• InChIKey: QSEFTOYPSHMMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dicyclopropylpropane-1,3-dione
• IUPAC Traditional name: 1,3-dicyclopropylpropane-1,3-dione
• Synonyms: 1,3-Dicyclopropylpropane-1,3-dione

Database IDs

• CAS Number: 30923-64-9
• MDL Number: MFCD18330671
• PubChem SID: 162031134
• PubChem CID: 13780782

CALCULATED PROPERTIES

• Acid pKa: 8.07265
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8865668
• LogD (pH = 7.4): 1.8041064
• Log P: 1.8877262
• Molar Refractivity: 40.8884 cm^3
• Polarizability: 16.005707 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%