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13395-16-9 molecular structure
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4-({[(4-oxopent-2-en-2-yl)oxy]cuprio}oxy)pent-3-en-2-one

ChemBase ID: 150441
Molecular Formular: C10H14CuO4
Molecular Mass: 261.76176
Monoisotopic Mass: 261.01880643
SMILES and InChIs

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

Cite this record

CBID:150441 http://www.chembase.cn/molecule-150441.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({[(4-oxopent-2-en-2-yl)oxy]cuprio}oxy)pent-3-en-2-one
(3E)-4-[({[(2E)-4-oxopent-2-en-2-yl]oxy}cuprio)oxy]pent-3-en-2-one
IUPAC Traditional name
4-({[(4-oxopent-2-en-2-yl)oxy]cuprio}oxy)pent-3-en-2-one
(3E)-4-[({[(2E)-4-oxopent-2-en-2-yl]oxy}cuprio)oxy]pent-3-en-2-one
Synonyms
Cu(acac)2
2,4-Pentanedione copper(II) derivative
Bis(2,4-pentanedionato)copper(II)
Cupric acetylacetonate
Copper(II) acetylacetonate
Bis(acetylacetonato)copper(II)
Copper(II) 2,4-pentanedionate
2,4-戊二酮 铜(II) 衍生物
2,4-戊二酮铜(II)
乙酰丙酮铜
乙酰丙酮酸铜
乙酰丙酮铜(II)
CAS Number
13395-16-9
EC Number
236-477-9
MDL Number
MFCD00000016
Beilstein Number
4157957
PubChem SID
24882060
24873754
24893105
162244602
PubChem CID
5749883

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5749883 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.13614  H Acceptors
H Donor LogD (pH = 5.5) -0.0454 
LogD (pH = 7.4) -0.0454  Log P -0.0454 
Molar Refractivity 54.8498 cm3 Polarizability 23.55381 Å3
Polar Surface Area 52.6 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
Melting Point
284-288 °C (dec.)(lit.) expand Show data source
ca 286°C dec. expand Show data source
Boiling Point
160°C/10mm expand Show data source
RTECS
GL6520000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (KT) expand Show data source
≥99.99% trace metals basis expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
Cu(C5H7O2)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 514365 external link
Packaging
10, 50 g in poly bottle
Sigma Aldrich - C87851 external link
Packaging
25, 100, 500 g in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Catalyst for the carbenoid reaction of diazoacetate esters with silyl enol ethers to give siloxycyclopropanes: Liebigs Ann. Chem., 512 (1984); Org. Synth. Coll., 9, 573 (1998).
  • • In catalytic amounts promotes the selective O-benzylation of primary alcohols with benzyl chloride, in the presence of secondary alcohols or phenols: Tetrahedron Lett., 44, 8483 (2003). For a brief feature on uses of the reagent in synthesis, see: Synlett, 2859 (2005).
  • • The most effective of a number of metal chelates studied in enabling the reduction of aromatic nitro-compounds by sodium borohydride: J. Chem. Soc., Perkin 1, 2409 (1979).
  • • Promotes the coupling of organozinc reagents with allylic halides to give , δ-unsaturated esters: Tetrahedron Lett., 24, 2749 (1983).
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PATENTS

PATENTS

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INTERNET

INTERNET

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