5,5-dimethyloxolan-2-one

• ChemBase ID: 264584
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: O1C(=O)CCC1(C)C
• Canonical SMILES: O=C1CCC(O1)(C)C
• InChI: InChI=1S/C6H10O2/c1-6(2)4-3-5(7)8-6/h3-4H2,1-2H3
• InChIKey: NPHAVLULUWJQAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyloxolan-2-one
• IUPAC Traditional name: 5,5-dimethyloxolan-2-one
• Synonyms: 5,5-dimethyloxolan-2-one

Database IDs

• MDL Number: MFCD08061147
• PubChem SID: 164320494
• PubChem CID: 18398

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.846703
• LogD (pH = 7.4): 0.846703
• Log P: 0.846703
• Molar Refractivity: 29.3651 cm^3
• Polarizability: 11.834835 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.235

Product Information

• Purity: 95%