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242812-05-1 molecular structure
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3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methylpropanoate

ChemBase ID: 7266
Molecular Formular: C12H11F13O2
Molecular Mass: 434.1937816
Monoisotopic Mass: 434.05514645
SMILES and InChIs

SMILES:
FC(C(C(C(C(C(CCOC(=O)C(C)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
CC(C(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
InChI:
InChI=1S/C12H11F13O2/c1-5(2)6(26)27-4-3-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5H,3-4H2,1-2H3
InChIKey:
VEAHUEAEPJJBDN-UHFFFAOYSA-N

Cite this record

CBID:7266 http://www.chembase.cn/molecule-7266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methylpropanoate
IUPAC Traditional name
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-methylpropanoate
Synonyms
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl 2-methylpropanoate
1H,1H,2H,2H-Perfluorooctyl isobutanoate 97%
1H,1H,2H,2H-Perfluorooctyl isobutyrate
CAS Number
242812-05-1
MDL Number
MFCD01862031
PubChem SID
160970573
PubChem CID
2776312

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776312 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.8946834  LogD (pH = 7.4) 5.8946834 
Log P 5.8946834  Molar Refractivity 59.8561 cm3
Polarizability 23.031603 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
92°C/14mm expand Show data source
Refractive Index
1.4260 expand Show data source
1.4346 expand Show data source
Storage Warning
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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