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663-35-4 molecular structure
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ethyl 4,4,5,5,5-pentafluoro-3-oxopentanoate

ChemBase ID: 96570
Molecular Formular: C7H7F5O3
Molecular Mass: 234.120696
Monoisotopic Mass: 234.03153518
SMILES and InChIs

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

Cite this record

CBID:96570 http://www.chembase.cn/molecule-96570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
663-35-4
26717-86-2
MDL Number
MFCD00013569
Beilstein Number
4746481
PubChem SID
24878359
162083219
PubChem CID
522203

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.31739  H Acceptors
H Donor LogD (pH = 5.5) 2.3335214 
LogD (pH = 7.4) 2.2846293  Log P 2.3341815 
Molar Refractivity 37.7348 cm3 Polarizability 14.2417965 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
141-142°C expand Show data source
141-142°C expand Show data source
143-145 °C(lit.) expand Show data source
204.4°C expand Show data source
Flash Point
116.6 °F expand Show data source
47 °C expand Show data source
47°C expand Show data source
47°C(116°F) expand Show data source
Density
1.338 expand Show data source
1.338 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.3660 expand Show data source
n20/D 1.367(lit.) expand Show data source
Storage Warning
Flammable expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
3272 expand Show data source
UN3272 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10 expand Show data source
10-36/37/38 expand Show data source
Safety Statements
16 expand Show data source
23-26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3272 3/PG 3 expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C2F5COCH2CO2C2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05223329 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 538787 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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