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141183-94-0 molecular structure
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5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-ol

ChemBase ID: 12066
Molecular Formular: C13H11F17O
Molecular Mass: 506.1986944
Monoisotopic Mass: 506.05384471
SMILES and InChIs

SMILES:
C(C(C(C(C(C(C(C(CCC(O)(C)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
Canonical SMILES:
CC(CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(O)C
InChI:
InChI=1S/C13H11F17O/c1-5(2,31)3-4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h31H,3-4H2,1-2H3
InChIKey:
VDLOMMAXELCHDN-UHFFFAOYSA-N

Cite this record

CBID:12066 http://www.chembase.cn/molecule-12066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-ol
IUPAC Traditional name
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-ol
Synonyms
4-(Perfluorooctyl)-2-methyl-2-butanol
4-(Perfluorooctyl)-2-methyl-2-butanol 98%
CAS Number
141183-94-0
MDL Number
MFCD03788339
PubChem SID
160975373
PubChem CID
2782401

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782401 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.385577  H Acceptors
H Donor LogD (pH = 5.5) 6.3867908 
LogD (pH = 7.4) 6.3867908  Log P 6.3867908 
Molar Refractivity 65.0648 cm3 Polarizability 24.796474 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
50-51°C expand Show data source
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
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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