2-oxaspiro[4.5]decane-1,3-dione

• ChemBase ID: 76535
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: O1C(=O)CC2(C1=O)CCCCC2
• Canonical SMILES: O=C1OC(=O)C2(C1)CCCCC2
• InChI: InChI=1S/C9H12O3/c10-7-6-9(8(11)12-7)4-2-1-3-5-9/h1-6H2
• InChIKey: MIASZRJCZPRMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxaspiro[4.5]decane-1,3-dione
• IUPAC Traditional name: 2-oxaspiro[4.5]decane-1,3-dione
• Synonyms: 2-Oxaspiro[4.5]decane-1,3-dione

Database IDs

• CAS Number: 6051-25-8
• MDL Number: MFCD03094621
• PubChem SID: 162041439
• PubChem CID: 2737101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7046697
• LogD (pH = 7.4): 1.7046697
• Log P: 1.7046697
• Molar Refractivity: 41.4079 cm^3
• Polarizability: 16.734009 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 1.119

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%