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129301-40-2 molecular structure
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methyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetate

ChemBase ID: 12016
Molecular Formular: C9H3F15O4
Molecular Mass: 460.093768
Monoisotopic Mass: 459.97918188
SMILES and InChIs

SMILES:
C(C(=O)OC)(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
COC(=O)C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C9H3F15O4/c1-26-2(25)3(10,11)27-8(21,22)9(23,24)28-7(19,20)5(14,15)4(12,13)6(16,17)18/h1H3
InChIKey:
FBGFUFLXPSSLND-UHFFFAOYSA-N

Cite this record

CBID:12016 http://www.chembase.cn/molecule-12016.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-(nonafluorobutoxy)ethoxy]acetate
IUPAC Traditional name
methyl 2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(nonafluorobutoxy)ethoxy]acetate
Synonyms
Methyl perfluoro-3,6-dioxadecanoate
Methyl 2,2-difluoro-2-(1,1,2,2-tetrafluoro-2-(perfluorobutoxy)ethoxy)acetate
CAS Number
129301-40-2
MDL Number
MFCD03094429
PubChem SID
160975323
PubChem CID
2769356

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.754766  LogD (pH = 7.4) 5.754766 
Log P 5.754766  Molar Refractivity 52.1064 cm3
Polarizability 20.115229 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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