5-methyl-3-(trifluoromethyl)oxolan-2-one

• ChemBase ID: 93497
• Molecular Formular: C6H7F3O2
• Molecular Mass: 168.1137896
• Monoisotopic Mass: 168.03981412
• SMILES: O1C(CC(C1=O)C(F)(F)F)C
• Canonical SMILES: CC1CC(C(=O)O1)C(F)(F)F
• InChI: InChI=1S/C6H7F3O2/c1-3-2-4(5(10)11-3)6(7,8)9/h3-4H,2H2,1H3
• InChIKey: QYTOOVCITOVYEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(trifluoromethyl)oxolan-2-one
• IUPAC Traditional name: 5-methyl-3-(trifluoromethyl)oxolan-2-one
• Synonyms: gamma-methyl-alpha-(trifluoromethyl)-gamma-butyrolactone

Database IDs

• CAS Number: 139547-12-9
• MDL Number: MFCD00798460
• PubChem SID: 162080182
• PubChem CID: 2734015

CALCULATED PROPERTIES

• Acid pKa: 17.119627
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4735397
• LogD (pH = 7.4): 1.4735397
• Log P: 1.4735397
• Molar Refractivity: 30.2339 cm^3
• Polarizability: 11.54253 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant