1,4-dioxaspiro[4.5]decan-6-one

• ChemBase ID: 800559
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: O1CCOC21C(=O)CCCC2
• Canonical SMILES: O=C1CCCCC21OCCO2
• InChI: InChI=1S/C8H12O3/c9-7-3-1-2-4-8(7)10-5-6-11-8/h1-6H2
• InChIKey: FGXQQTSLFAVOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxaspiro[4.5]decan-6-one
• IUPAC Traditional name: 1,4-dioxaspiro[4.5]decan-6-one
• Synonyms: 1,4-DIOXASPIRO[4.5]DECAN-6-ONE

Database IDs

• CAS Number: 4746-96-7

CALCULATED PROPERTIES

• Acid pKa: 17.646595
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4656601
• LogD (pH = 7.4): 1.4656601
• Log P: 1.4656601
• Molar Refractivity: 38.9258 cm^3
• Polarizability: 15.514404 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%