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MFCD00045111 molecular structure
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butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

ChemBase ID: 100596
Molecular Formular: C12H9F15O2
Molecular Mass: 470.174708
Monoisotopic Mass: 470.03630283
SMILES and InChIs

SMILES:
O=C(C(F)(F)C(F)(F)C(C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)(F)F)OCCCC
Canonical SMILES:
CCCCOC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C12H9F15O2/c1-2-3-4-29-5(28)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2-4H2,1H3
InChIKey:
SBMFZWPPSPRLTN-UHFFFAOYSA-N

Cite this record

CBID:100596 http://www.chembase.cn/molecule-100596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
IUPAC Traditional name
butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
Synonyms
Butyl perfluorooctanoate 97%
MDL Number
MFCD00045111
PubChem SID
162087910
PubChem CID
2778841

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2778841 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.582632  LogD (pH = 7.4) 6.582632 
Log P 6.582632  Molar Refractivity 60.3046 cm3
Polarizability 23.27042 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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