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461-92-7 molecular structure
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1,1,1-trifluoro-6-methylheptane-2,4-dione

ChemBase ID: 98861
Molecular Formular: C8H11F3O2
Molecular Mass: 196.1669496
Monoisotopic Mass: 196.07111425
SMILES and InChIs

SMILES:
FC(F)(F)C(=O)CC(=O)CC(C)C
Canonical SMILES:
CC(CC(=O)CC(=O)C(F)(F)F)C
InChI:
InChI=1S/C8H11F3O2/c1-5(2)3-6(12)4-7(13)8(9,10)11/h5H,3-4H2,1-2H3
InChIKey:
XWBVTGFPQXBNOZ-UHFFFAOYSA-N

Cite this record

CBID:98861 http://www.chembase.cn/molecule-98861.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1-trifluoro-6-methylheptane-2,4-dione
IUPAC Traditional name
1,1,1-trifluoro-6-methylheptane-2,4-dione
Synonyms
4-Methyl-1-(trifluoroacetyl)pentan-2-one
2,4-Dioxo-6-methyl-1,1,1-trifluoroheptane
6-Methyl-1,1,1-trifluoroheptane-2,4-dione
CAS Number
461-92-7
MDL Number
MFCD00045107
PubChem SID
162085208
PubChem CID
68038

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 68038 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 15.154869 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 4.823574  H Acceptors
H Donor LogD (pH = 5.5) 2.1344864 
LogD (pH = 7.4) 0.41080087  Log P 2.892586 
Molar Refractivity 40.8767 cm3

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Flammable expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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