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36915-03-4 molecular structure
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4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl 2-methylprop-2-enoate

ChemBase ID: 10293
Molecular Formular: C11H11F9O3
Molecular Mass: 362.1888688
Monoisotopic Mass: 362.05644819
SMILES and InChIs

SMILES:
C(C(C(C(CC(COC(=O)C(=C)C)O)(F)F)(F)F)(F)F)(F)(F)F
Canonical SMILES:
OC(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)COC(=O)C(=C)C
InChI:
InChI=1S/C11H11F9O3/c1-5(2)7(22)23-4-6(21)3-8(12,13)9(14,15)10(16,17)11(18,19)20/h6,21H,1,3-4H2,2H3
InChIKey:
BCTGGJURYOEMFV-UHFFFAOYSA-N

Cite this record

CBID:10293 http://www.chembase.cn/molecule-10293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl 2-methylprop-2-enoate
IUPAC Traditional name
4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl 2-methylprop-2-enoate
Synonyms
3-(Nonafluorobutyl)-2-hydroxypropyl methacrylate
3-(Perfluorobutyl)-2-hydroxypropyl methacrylate
CAS Number
36915-03-4
MDL Number
MFCD02183553
PubChem SID
160973600
PubChem CID
2779093

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779093 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.232126  H Acceptors
H Donor LogD (pH = 5.5) 4.004718 
LogD (pH = 7.4) 4.004718  Log P 4.004718 
Molar Refractivity 56.286 cm3 Polarizability 21.52229 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
73-75°C/0.8mm expand Show data source
Storage Warning
Flammable/Keep Cold 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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