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163702-05-4 molecular structure
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1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane

ChemBase ID: 6463
Molecular Formular: C6H5F9O
Molecular Mass: 264.0889288
Monoisotopic Mass: 264.01966876
SMILES and InChIs

SMILES:
C(C(C(C(OCC)(F)F)(F)F)(F)F)(F)(F)F
Canonical SMILES:
CCOC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C6H5F9O/c1-2-16-6(14,15)4(9,10)3(7,8)5(11,12)13/h2H2,1H3
InChIKey:
DFUYAWQUODQGFF-UHFFFAOYSA-N

Cite this record

CBID:6463 http://www.chembase.cn/molecule-6463.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane
IUPAC Traditional name
1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane
Synonyms
1-(Ethoxy)nonafluorobutane
Ethoxynonafluorobutane
Ethyl nonafluorobutyl ether
乙基九氟丁基醚
CAS Number
163702-05-4
MDL Number
MFCD01862062
PubChem SID
160969770
PubChem CID
206000

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 206000 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6858778  LogD (pH = 7.4) 3.6858778 
Log P 3.6858778  Molar Refractivity 33.1123 cm3
Polarizability 12.399905 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-117°C expand Show data source
-138 °C(lit.) expand Show data source
-138°C expand Show data source
Boiling Point
73°C expand Show data source
76 °C(lit.) expand Show data source
78°C expand Show data source
Flash Point
39 °F expand Show data source
4 °C expand Show data source
Auto Ignition Point
707 °F expand Show data source
Density
1.428 g/mL at 25 °C(lit.) expand Show data source
1.43 expand Show data source
Refractive Index
n20/D 1.282(lit.) expand Show data source
Absorption Wavelength
λ: 220 nm Amax: 1.0 expand Show data source
λ: 225 nm Amax: 0.35 expand Show data source
λ: 250 nm Amax: 0.05 expand Show data source
λ: 300-400 nm Amax: 0.01 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 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
2 expand Show data source
Risk Statements
11-42 expand Show data source
Safety Statements
16-23-45 expand Show data source
TSCA Listed
true expand Show data source
RID/ADR
UN 1993 3/PG 2 expand Show data source
Purity
99.0% expand Show data source
Evaporation Residue
<0.0003% expand Show data source
Impurities
<100 ppm water expand Show data source
Empirical Formula (Hill Notation)
C6H5F9O expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC3797 external link
Non-ozone depleting solvent, available in bulk
Sigma Aldrich - 592781 external link
Packaging
1 L in glass bottle
100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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