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24120-17-0 molecular structure
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1,4-bis(2,2,3,3,4,4,4-heptafluorobutyl) (2E)-but-2-enedioate

ChemBase ID: 11824
Molecular Formular: C12H6F14O4
Molecular Mass: 480.1512848
Monoisotopic Mass: 480.00425375
SMILES and InChIs

SMILES:
O=C(/C=C/C(=O)OCC(C(C(F)(F)F)(F)F)(F)F)OCC(C(C(F)(F)F)(F)F)(F)F
Canonical SMILES:
O=C(/C=C/C(=O)OCC(C(C(F)(F)F)(F)F)(F)F)OCC(C(C(F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C12H6F14O4/c13-7(14,9(17,18)11(21,22)23)3-29-5(27)1-2-6(28)30-4-8(15,16)10(19,20)12(24,25)26/h1-2H,3-4H2/b2-1+
InChIKey:
WVGOKTYQAQEHBO-OWOJBTEDSA-N

Cite this record

CBID:11824 http://www.chembase.cn/molecule-11824.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-bis(2,2,3,3,4,4,4-heptafluorobutyl) (2E)-but-2-enedioate
1,4-bis(2,2,3,3,4,4,4-heptafluorobutyl) but-2-enedioate
IUPAC Traditional name
1,4-bis(2,2,3,3,4,4,4-heptafluorobutyl) (2E)-but-2-enedioate
1,4-bis(2,2,3,3,4,4,4-heptafluorobutyl) but-2-enedioate
Synonyms
Bis(1H,1H-perfluorobutyl)fumarate
Bis(1H,1H-heptafluorobutyl) fumarate
CAS Number
24120-17-0
MDL Number
MFCD00337741
PubChem SID
160975131
PubChem CID
5708947

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5708947 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.4303036  LogD (pH = 7.4) 5.4303036 
Log P 5.4303036  Molar Refractivity 63.7174 cm3
Polarizability 24.035934 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
40-42°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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