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330562-42-0 molecular structure
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methyl 2,2-difluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}acetate

ChemBase ID: 12019
Molecular Formular: C11H3F19O5
Molecular Mass: 576.1081808
Monoisotopic Mass: 575.96770938
SMILES and InChIs

SMILES:
O=C(OC)C(OC(C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
COC(=O)C(OC(C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C11H3F19O5/c1-32-2(31)3(12,13)33-8(23,24)9(25,26)35-11(29,30)10(27,28)34-7(21,22)5(16,17)4(14,15)6(18,19)20/h1H3
InChIKey:
FMEDKXCQTKWGKE-UHFFFAOYSA-N

Cite this record

CBID:12019 http://www.chembase.cn/molecule-12019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,2-difluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}acetate
IUPAC Traditional name
methyl 2,2-difluoro-2-{1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]ethoxy}acetate
Synonyms
Methyl perfluoro-3,6,9-trioxatridecanoate
CAS Number
330562-42-0
MDL Number
MFCD03094451
PubChem SID
160975326
PubChem CID
2769352

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2769352 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.404068  LogD (pH = 7.4) 7.404068 
Log P 7.404068  Molar Refractivity 64.2801 cm3
Polarizability 24.773596 Å3 Polar Surface Area 53.99 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
73°C/10mm expand Show data source
Storage Warning
Harmful/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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