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374-41-4 molecular structure
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3,3,4,4,4-pentafluorobutan-2-one

ChemBase ID: 12054
Molecular Formular: C4H3F5O
Molecular Mass: 162.058036
Monoisotopic Mass: 162.01040582
SMILES and InChIs

SMILES:
CC(=O)C(C(F)(F)F)(F)F
Canonical SMILES:
CC(=O)C(C(F)(F)F)(F)F
InChI:
InChI=1S/C4H3F5O/c1-2(10)3(5,6)4(7,8)9/h1H3
InChIKey:
ZHJANTJICQVKOI-UHFFFAOYSA-N

Cite this record

CBID:12054 http://www.chembase.cn/molecule-12054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3,4,4,4-pentafluorobutan-2-one
IUPAC Traditional name
3,3,4,4,4-pentafluorobutan-2-one
Synonyms
3,3,4,4,4-Pentafluorobutan-2-one
Methylpentafluoroethyl ketone
3,3,4,4,4-Pentafluorobutan-2-one 97%
CAS Number
374-41-4
MDL Number
MFCD03094116
PubChem SID
160975361
PubChem CID
238389

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 238389 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.145841  H Acceptors
H Donor LogD (pH = 5.5) 1.9392512 
LogD (pH = 7.4) 1.9392511  Log P 1.9392512 
Molar Refractivity 21.873 cm3 Polarizability 8.088829 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
41.9°C expand Show data source
42°C expand Show data source
Density
1.284 expand Show data source
Hydrophobicity(logP)
2.496 expand Show data source
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
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - PC1288 external link
Solubility in water 7.2% Surface tension 14.2 dynes/cm

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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