ethyl 4,4,5,5,5-pentafluoro-3-oxopentanoate

• ChemBase ID: 96570
• Molecular Formular: C7H7F5O3
• Molecular Mass: 234.120696
• Monoisotopic Mass: 234.03153518
• SMILES: O(C(=O)CC(=O)C(F)(C(F)(F)F)F)CC
• Canonical SMILES: CCOC(=O)CC(=O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C7H7F5O3/c1-2-15-5(14)3-4(13)6(8,9)7(10,11)12/h2-3H2,1H3
• InChIKey: MWGSZQXKIYWSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4,5,5,5-pentafluoro-3-oxopentanoate
• IUPAC Traditional name: ethyl 4,4,5,5,5-pentafluoro-3-oxopentanoate
• Synonyms: ETHYL PENTAFLUORO PROPIONYL ACETATE; Ethyl (pentafluoropropionyl)acetate; Ethyl 3-oxo-4,4,5,5,5-pentafluoropentanoate 95%; Ethyl pentafluoropropionyl acetate; Pentafluoropropionylacetic acid ethyl ester; Ethyl pentafluoropropionylacetate; 五氟丙酰基乙酸乙酯

Database IDs

• CAS Number: 26717-86-2; 663-35-4
• MDL Number: MFCD00013569
• Beilstein Number: 4746481
• PubChem SID: 24878359; 162083219
• PubChem CID: 522203

CALCULATED PROPERTIES

• Acid pKa: 8.31739
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3335214
• LogD (pH = 7.4): 2.2846293
• Log P: 2.3341815
• Molar Refractivity: 37.7348 cm^3
• Polarizability: 14.2417965 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141-142°C; 141-142°C; 143-145 °C(lit.); 204.4°C
• Flash Point: 116.6 °F; 47 °C; 47°C; 47°C(116°F)
• Density: 1.338; 1.338 g/mL at 25 °C(lit.)
• Refractive Index: 1.3660; n20/D 1.367(lit.)

Safety Information

• Storage Warning: Flammable
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37/38
• Safety Statements: 16; 23-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-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 3272 3/PG 3

Product Information

• Purity: 95%
• Linear Formula: C2F5COCH2CO2C2H5

DETAILS

MP Biomedicals - 05223329

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 538787

Packaging
5 g in glass bottle