2-oxaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 76529
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: O1C(=O)CC2(C1=O)CCCC2
• Canonical SMILES: O=C1OC(=O)CC21CCCC2
• InChI: InChI=1S/C8H10O3/c9-6-5-8(7(10)11-6)3-1-2-4-8/h1-5H2
• InChIKey: HOKKSYPZFBKQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 2-oxaspiro[4.4]nonane-1,3-dione
• Synonyms: 1,3-Dioxo-2-oxaspiro[4.4]nonane; 2-Oxaspiro[4.4]nonane-1,3-dione

Database IDs

• CAS Number: 5623-90-5
• MDL Number: MFCD00661793
• PubChem SID: 162041433
• PubChem CID: 2737102

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2601011
• LogD (pH = 7.4): 1.2601011
• Log P: 1.2601011
• Molar Refractivity: 36.8069 cm^3
• Polarizability: 14.908308 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 33°C
• Hydrophobicity(logP): 0.56

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%