-
butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
-
ChemBase ID:
100596
-
Molecular Formular:
C12H9F15O2
-
Molecular Mass:
470.174708
-
Monoisotopic Mass:
470.03630283
-
SMILES and InChIs
SMILES:
O=C(C(F)(F)C(F)(F)C(C(F)(F)C(C(C(F)(F)F)(F)F)(F)F)(F)F)OCCCC
Canonical SMILES:
CCCCOC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C12H9F15O2/c1-2-3-4-29-5(28)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)27/h2-4H2,1H3
InChIKey:
SBMFZWPPSPRLTN-UHFFFAOYSA-N
-
Cite this record
CBID:100596 http://www.chembase.cn/molecule-100596.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
|
|
|
IUPAC Traditional name
|
butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
|
|
|
Synonyms
|
Butyl perfluorooctanoate 97%
|
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
|
1
|
H Donor
|
0
|
LogD (pH = 5.5)
|
6.582632
|
LogD (pH = 7.4)
|
6.582632
|
Log P
|
6.582632
|
Molar Refractivity
|
60.3046 cm3
|
Polarizability
|
23.27042 Å3
|
Polar Surface Area
|
26.3 Å2
|
Rotatable Bonds
|
11
|
Lipinski's Rule of Five
|
false
|
PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
|
Irritant
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent