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204522-78-1 molecular structure
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5-{[bis(propan-2-yloxy)[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]zirconio]oxy}-2,2,6,6-tetramethylhept-4-en-3-one

ChemBase ID: 147774
Molecular Formular: C28H52O6Zr
Molecular Mass: 575.93288
Monoisotopic Mass: 574.28109338
SMILES and InChIs

SMILES:
CC(O[Zr](O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)(O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)OC(C)C)C
Canonical SMILES:
CC(O[Zr](O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)(O/C(=C/C(=O)C(C)(C)C)/C(C)(C)C)OC(C)C)C
InChI:
InChI=1S/2C11H20O2.2C3H7O.Zr/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-3(2)4;/h2*7,12H,1-6H3;2*3H,1-2H3;/q;;2*-1;+4/p-2
InChIKey:
KRVCDPIRAUSAMU-UHFFFAOYSA-L

Cite this record

CBID:147774 http://www.chembase.cn/molecule-147774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{[bis(propan-2-yloxy)[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]zirconio]oxy}-2,2,6,6-tetramethylhept-4-en-3-one
IUPAC Traditional name
5-({diisopropoxy[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]zirconio}oxy)-2,2,6,6-tetramethylhept-4-en-3-one
Synonyms
Zirconium(IV) diisopropoxidebis(2,2,6,6-tetramethyl-3,5-heptanedionate)
二异丙氧基双(2,2,6,6-四甲基-3,5-庚二酮酸)锆(IV)
CAS Number
204522-78-1
MDL Number
MFCD01863560
PubChem SID
24872881
162241957
PubChem CID
71311303

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
494151 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311303 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.0644  LogD (pH = 7.4) 9.0644 
Log P 9.0644  Molar Refractivity 141.4706 cm3
Polarizability 59.419544 Å3 Polar Surface Area 71.06 Å2
Rotatable Bonds 14  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98-107 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.99% expand Show data source
Linear Formula
Zr(OCC(CH3)3CHCOC(CH3)3)2(OC3H7)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 494151 external link
General description
Atomic number of base material: 40 Zirconium
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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