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82822-26-2 molecular structure
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5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecane-2,4-dione

ChemBase ID: 12078
Molecular Formular: C10H5F13O2
Molecular Mass: 404.1247416
Monoisotopic Mass: 404.00819626
SMILES and InChIs

SMILES:
FC(C(C(C(C(C(C(=O)CC(=O)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
CC(=O)CC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C10H5F13O2/c1-3(24)2-4(25)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2H2,1H3
InChIKey:
VMRLNPHYYNLINM-UHFFFAOYSA-N

Cite this record

CBID:12078 http://www.chembase.cn/molecule-12078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecane-2,4-dione
IUPAC Traditional name
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecane-2,4-dione
Synonyms
(Perfluoroheptanoyl)acetone
5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluoro-2,4-dione
(Perfluoroheptanoyl)acetone 97%
CAS Number
82822-26-2
MDL Number
MFCD04038336
PubChem SID
160975385
PubChem CID
2782404

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782404 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5487045  H Acceptors
H Donor LogD (pH = 5.5) 1.8480476 
LogD (pH = 7.4) 1.7804987  Log P 4.963676 
Molar Refractivity 50.4402 cm3 Polarizability 19.233221 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
none°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
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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