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64438-54-6 molecular structure
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4-({bis[(4-oxopent-2-en-2-yl)oxy]gadolinio}oxy)pent-3-en-2-one dihydrate

ChemBase ID: 148952
Molecular Formular: C15H25GdO8
Molecular Mass: 490.6042
Monoisotopic Mass: 491.07904576
SMILES and InChIs

SMILES:
C/C(=C/C(=O)C)/O[Gd](O/C(=C\C(=O)C)/C)O/C(=C/C(=O)C)/C.O.O
Canonical SMILES:
C/C(=C/C(=O)C)/O[Gd](O/C(=C/C(=O)C)/C)O/C(=C\C(=O)C)/C.O.O
InChI:
InChI=1S/3C5H8O2.Gd.2H2O/c3*1-4(6)3-5(2)7;;;/h3*3,6H,1-2H3;;2*1H2/q;;;+3;;/p-3
InChIKey:
VDRNKMRBGOSTIC-UHFFFAOYSA-K

Cite this record

CBID:148952 http://www.chembase.cn/molecule-148952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({bis[(4-oxopent-2-en-2-yl)oxy]gadolinio}oxy)pent-3-en-2-one dihydrate
IUPAC Traditional name
4-({bis[(4-oxopent-2-en-2-yl)oxy]gadolinio}oxy)pent-3-en-2-one dihydrate
Synonyms
Gadolinium(III) acetylacetonate hydrate
Gd(acac)3
2,4-Pentanedione gadolinium(III) derivative
乙酰丙酮合钆(III) 水合物
2,4-戊二酮 钆(III) 衍生物
CAS Number
64438-54-6
EC Number
238-186-2
MDL Number
MFCD00192188
PubChem SID
162243122
24859996
PubChem CID
71311376

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
331716 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.943684  H Acceptors
H Donor LogD (pH = 5.5) 1.0569 
LogD (pH = 7.4) 1.0569  Log P 1.0569 
Molar Refractivity 82.2747 cm3 Polarizability 36.316734 Å3
Polar Surface Area 78.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
powder expand Show data source
solid expand Show data source
Melting Point
143 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99.9% trace metals basis expand Show data source
Linear Formula
Gd(C5H7O2)3 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 331716 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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