3,3-dimethyloxolan-2-one

• ChemBase ID: 237118
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C1(=O)C(CCO1)(C)C
• Canonical SMILES: O=C1OCCC1(C)C
• InChI: InChI=1S/C6H10O2/c1-6(2)3-4-8-5(6)7/h3-4H2,1-2H3
• InChIKey: UPVAIJPDWVTFKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyloxolan-2-one
• IUPAC Traditional name: 3,3-dimethyloxolan-2-one
• Synonyms: 3,3-dimethyloxolan-2-one

Database IDs

• MDL Number: MFCD03844788
• PubChem SID: 164293028
• PubChem CID: 94746

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2485518
• LogD (pH = 7.4): 1.2485518
• Log P: 1.2485518
• Molar Refractivity: 29.3836 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%