3-hydroxy-5,5-dimethyl-3-(trifluoromethyl)oxolan-2-one

• ChemBase ID: 99049
• Molecular Formular: C7H9F3O3
• Molecular Mass: 198.1397696
• Monoisotopic Mass: 198.05037881
• SMILES: O1C(CC(C1=O)(C(F)(F)F)O)(C)C
• Canonical SMILES: FC(C1(O)CC(OC1=O)(C)C)(F)F
• InChI: InChI=1S/C7H9F3O3/c1-5(2)3-6(12,4(11)13-5)7(8,9)10/h12H,3H2,1-2H3
• InChIKey: MLXTZSCAFBJBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5,5-dimethyl-3-(trifluoromethyl)oxolan-2-one
• IUPAC Traditional name: 3-hydroxy-5,5-dimethyl-3-(trifluoromethyl)oxolan-2-one
• Synonyms: 5,5-Dimethyl-3-hydroxy-3-(trifluoromethyl)dihydrofuran-2(3H)-one

Database IDs

• CAS Number: 126953-88-6
• PubChem SID: 162085347
• PubChem CID: 14434372

CALCULATED PROPERTIES

• Acid pKa: 8.887955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9337197
• LogD (pH = 7.4): 0.9200162
• Log P: 0.93389726
• Molar Refractivity: 36.2285 cm^3
• Polarizability: 14.046352 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47°C

Safety Information

• Storage Warning: Corrosive