spiro[2.5]octan-4-one

• ChemBase ID: 797860
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: C1CC21C(=O)CCCC2
• Canonical SMILES: O=C1CCCCC21CC2
• InChI: InChI=1S/C8H12O/c9-7-3-1-2-4-8(7)5-6-8/h1-6H2
• InChIKey: HBVHIUUQNKYWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[2.5]octan-4-one
• IUPAC Traditional name: spiro[2.5]octan-4-one
• Synonyms: Spiro[2.5]octan-4-one

Database IDs

• CAS Number: 2205-98-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1234689
• LogD (pH = 7.4): 2.1234689
• Log P: 2.1234689
• Molar Refractivity: 35.5207 cm^3
• Polarizability: 14.0777 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%