2-cyclopropylacetaldehyde

• ChemBase ID: 804948
• Molecular Formular: C5H8O
• Molecular Mass: 84.11642
• Monoisotopic Mass: 84.05751488
• SMILES: C(C=O)C1CC1
• Canonical SMILES: O=CCC1CC1
• InChI: InChI=1S/C5H8O/c6-4-3-5-1-2-5/h4-5H,1-3H2
• InChIKey: TUHIBIVYQLRGME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropylacetaldehyde
• IUPAC Traditional name: 2-cyclopropylacetaldehyde
• Synonyms: 2-CYCLOPROPYLACETALDEHYDE

Database IDs

• CAS Number: 56105-19-2

CALCULATED PROPERTIES

• Acid pKa: 18.174097
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.58643574
• LogD (pH = 7.4): 0.58643574
• Log P: 0.58643574
• Molar Refractivity: 23.6926 cm^3
• Polarizability: 9.282628 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%