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57402-46-7 molecular structure
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dipotassium bis(4-oxopent-2-en-2-olate) hydrate

ChemBase ID: 139183
Molecular Formular: C10H16K2O5
Molecular Mass: 294.42764
Monoisotopic Mass: 294.02718697
SMILES and InChIs

SMILES:
C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].O.[K+].[K+]
Canonical SMILES:
[O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.O.[K+].[K+]
InChI:
InChI=1S/2C5H8O2.2K.H2O/c2*1-4(6)3-5(2)7;;;/h2*3,6H,1-2H3;;;1H2/q;;2*+1;/p-2
InChIKey:
RQWJRWCBWWUXRL-UHFFFAOYSA-L

Cite this record

CBID:139183 http://www.chembase.cn/molecule-139183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dipotassium bis(4-oxopent-2-en-2-olate) hydrate
IUPAC Traditional name
dipotassium bis(4-oxopent-2-en-2-olate) hydrate
Synonyms
Acetylacetone potassium derivative
Potassium acetylacetonate hemihydrate
乙酰丙酮半水合物钾
乙酰丙酮钾 半水合物
CAS Number
57402-46-7
Beilstein Number
4157393
PubChem SID
24881783
162233431
PubChem CID
71310220

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
60042 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310220 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.890059  H Acceptors
H Donor LogD (pH = 5.5) 0.34432292 
LogD (pH = 7.4) 0.33067483  Log P 0.3444997 
Molar Refractivity 39.1896 cm3 Polarizability 10.113493 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~235 °C (dec.) expand Show data source
~235 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
63-36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335-H361 expand Show data source
GHS Precautionary statements
P261-P281-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Purity
≥97.0% (NT) expand Show data source
Linear Formula
CH3COCH=C(OK)CH3 · 0.5H2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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