2-cyclopropyl-2-oxoacetaldehyde

• ChemBase ID: 815360
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: C(=O)(C=O)C1CC1
• Canonical SMILES: O=CC(=O)C1CC1
• InChI: InChI=1S/C5H6O2/c6-3-5(7)4-1-2-4/h3-4H,1-2H2
• InChIKey: PHGZFKPNFFEOIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-2-oxoacetaldehyde
• IUPAC Traditional name: 2-cyclopropyl-2-oxoacetaldehyde
• Synonyms: 2-cyclopropyl-2-oxoacetaldehyde

Database IDs

• CAS Number: 5617-85-6

CALCULATED PROPERTIES

• Acid pKa: 18.12832
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9757467
• LogD (pH = 7.4): 0.9757467
• Log P: 0.9757467
• Molar Refractivity: 24.4503 cm^3
• Polarizability: 9.399302 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%