1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione

• ChemBase ID: 8117
• Molecular Formular: C8H11F3O2
• Molecular Mass: 196.1669496
• Monoisotopic Mass: 196.07111425
• SMILES: O=C(CC(=O)C(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(C(C)(C)C)CC(=O)C(F)(F)F
• InChI: InChI=1S/C8H11F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h4H2,1-3H3
• InChIKey: BVPKYBMUQDZTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione
• IUPAC Traditional name: 1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione
• Synonyms: 5,5-Dimethyl-1,1,1-trifluorohexane-2,4-dione; 5,5-Dimethyl-1,1,1-trifluorohexane-2,4-dione 98%; PTA; Pivaloyltrifluoroacetone; 1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione; 1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione; 5,5-二甲-1,1,1-三氟-2,4-己二酮; 1,1,1-三氟-5,5-二甲基-2,4-己二酮

Database IDs

• CAS Number: 22767-90-4
• EC Number: 245-211-0
• MDL Number: MFCD00040841
• Beilstein Number: 1708830
• PubChem SID: 24870464; 160971424
• PubChem CID: 89830

CALCULATED PROPERTIES

• Acid pKa: 7.1172676
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2496464
• LogD (pH = 7.4): 2.7955344
• Log P: 3.2599988
• Molar Refractivity: 40.8026 cm^3
• Polarizability: 15.154869 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-141 °C(lit.); 68-71°C/6mm; 68-71°C/6mm
• Flash Point: 105.8 °F; 34°C; 34°C(93°F); 41 °C
• Density: 1.129; 1.129 g/mL at 25 °C(lit.); 1.130
• Refractive Index: 1.4026; 1.403; 1.4060; n20/D 1.407(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16; 7-33-43-60
• TSCA Listed: true; 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3

Pharmacology Properties

• Gene Information: mouse ... Mtap(66902)

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: (CH3)3CCOCH2COCF3

DETAILS

Sigma Aldrich - 469548

Packaging
5 mL in glass bottle

REFERENCES

• Chelating ligand, useful for solvent extraction and GC separation of metals.