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129794-54-3 molecular structure
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7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradecan-1-ol

ChemBase ID: 93165
Molecular Formular: C14H13F17O
Molecular Mass: 520.2252744
Monoisotopic Mass: 520.06949478
SMILES and InChIs

SMILES:
FC(C(C(C(C(C(C(C(CCCCCCO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
OCCCCCCC(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/C14H13F17O/c15-7(16,5-3-1-2-4-6-32)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h32H,1-6H2
InChIKey:
LNZANUNVXAAVRW-UHFFFAOYSA-N

Cite this record

CBID:93165 http://www.chembase.cn/molecule-93165.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradecan-1-ol
IUPAC Traditional name
7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptadecafluorotetradecan-1-ol
Synonyms
6-(Perfluorooctyl)hexanol
CAS Number
129794-54-3
MDL Number
MFCD00236073
PubChem SID
162079850
PubChem CID
2776305

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC0324 external link Add to cart Please log in.
Data Source Data ID
PubChem 2776305 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.843943  H Acceptors
H Donor LogD (pH = 5.5) 7.023345 
LogD (pH = 7.4) 7.023345  Log P 7.023345 
Molar Refractivity 69.8108 cm3 Polarizability 26.43103 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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