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

• ChemBase ID: 148256
• Molecular Formular: C7H9F3O2
• Molecular Mass: 182.1403696
• Monoisotopic Mass: 182.05546419
• SMILES: CC1(CC(C(=O)O1)C(F)(F)F)C
• Canonical SMILES: FC(C1CC(OC1=O)(C)C)(F)F
• InChI: InChI=1S/C7H9F3O2/c1-6(2)3-4(5(11)12-6)7(8,9)10/h4H,3H2,1-2H3
• InChIKey: NSQKIHBAKTVICL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-3-(trifluoromethyl)oxolan-2-one
• IUPAC Traditional name: 5,5-dimethyl-3-(trifluoromethyl)oxolan-2-one
• Synonyms: Dihydro-5,5-dimethyl-3-(trifluoromethyl)-2(3H)-furanone; γ-Methyl-α-(trifluoromethyl)-γ-valerolactone; 二氢-5,5-二甲基-3-(三氟甲基)-2(3H)-呋喃酮; γ-甲基-α-(三氟甲基)-γ-戊内酯

Database IDs

• CAS Number: 164929-15-1
• MDL Number: MFCD00798457
• PubChem SID: 162242432; 24873785
• PubChem CID: 2734014

CALCULATED PROPERTIES

• Acid pKa: 16.985403
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7541164
• LogD (pH = 7.4): 1.7541164
• Log P: 1.7541164
• Molar Refractivity: 34.8721 cm^3
• Polarizability: 13.2942095 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 216 °C(lit.)
• Density: 1.25 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.389(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C7H9F3O2

DETAILS

Sigma Aldrich - 514969

Packaging
1 mL in glass bottle