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150225-00-6 molecular structure
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4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl acetate

ChemBase ID: 12115
Molecular Formular: C13H9F17O2
Molecular Mass: 520.1822144
Monoisotopic Mass: 520.03310927
SMILES and InChIs

SMILES:
C(C(C(C(C(C(C(CCCOC(=O)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(F)F
Canonical SMILES:
CC(=O)OCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C13H9F17O2/c1-5(31)32-4-2-3-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h2-4H2,1H3
InChIKey:
SMQMUBNEBGDJAY-UHFFFAOYSA-N

Cite this record

CBID:12115 http://www.chembase.cn/molecule-12115.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl acetate
IUPAC Traditional name
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl acetate
Synonyms
1H,1H,2H,2H,3H,3H-Perfluoroundecyl acetate
CAS Number
150225-00-6
MDL Number
MFCD04038354
PubChem SID
160975422
PubChem CID
2782414

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.1307645  LogD (pH = 7.4) 6.1307645 
Log P 6.1307645  Molar Refractivity 65.1593 cm3
Polarizability 25.161812 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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