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89076-11-9 molecular structure
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3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexan-1-ol

ChemBase ID: 7263
Molecular Formular: C7H5F11O
Molecular Mass: 314.0964352
Monoisotopic Mass: 314.0164752
SMILES and InChIs

SMILES:
C(C(C(CCO)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F
Canonical SMILES:
OCCC(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F
InChI:
InChI=1S/C7H5F11O/c8-3(9,1-2-19)5(11,12)4(10,6(13,14)15)7(16,17)18/h19H,1-2H2
InChIKey:
CEUQRWZHUUPZGD-UHFFFAOYSA-N

Cite this record

CBID:7263 http://www.chembase.cn/molecule-7263.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexan-1-ol
IUPAC Traditional name
3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexan-1-ol
Synonyms
2-[Perfluoro(3-methylbut-1-yl)]ethan-1-ol
3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexan-1-ol 97%
1H,1H,2H,2H-Perfluoro-5-methylhexan-1-ol
CAS Number
89076-11-9
MDL Number
MFCD00153250
PubChem SID
160970570
PubChem CID
2776218

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776218 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.764036  H Acceptors
H Donor LogD (pH = 5.5) 3.2477295 
LogD (pH = 7.4) 3.2477295  Log P 3.2477295 
Molar Refractivity 37.1093 cm3 Polarizability 14.253323 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
80-82°C/36mm expand Show data source
Density
1.677 expand Show data source
Refractive Index
1.325 expand Show data source
Storage Warning
FLAMMABLE expand Show data source
Flammable/Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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