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22441-13-0 molecular structure
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lithium(1+) ion (3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate

ChemBase ID: 142431
Molecular Formular: C11H19LiO2
Molecular Mass: 190.20836
Monoisotopic Mass: 190.1545094
SMILES and InChIs

SMILES:
[Li+].CC(C)(C)/C(=C/C(=O)C(C)(C)C)/[O-]
Canonical SMILES:
[O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[Li+]
InChI:
InChI=1S/C11H20O2.Li/c1-10(2,3)8(12)7-9(13)11(4,5)6;/h7,12H,1-6H3;/q;+1/p-1
InChIKey:
YGUDQHNOEYNYSP-UHFFFAOYSA-M

Cite this record

CBID:142431 http://www.chembase.cn/molecule-142431.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
lithium(1+) ion (3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate
lithium(1+) ion 2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate
IUPAC Traditional name
lithium(1+) ion (3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate
lithium(1+) ion 2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate
Synonyms
Lithium 2,2,6,6-tetramethyl-3,5-heptanedionate
Li(TMHD)
(2,2,6,6-Tetramethyl-3,5-heptanedionato)lithium
(Li(TMHD))
Lithium Dipivaloylmethanate
2,2,6,6-Tetramethyl-3,5-heptanedionato lithium
(2,2,6,6-四甲基-3,5-庚二酮)锂
CAS Number
22441-13-0
MDL Number
MFCD00142754
PubChem SID
162236661
PubChem CID
23689623

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23689623 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.938291  H Acceptors
H Donor LogD (pH = 5.5) 3.4095163 
LogD (pH = 7.4) 3.408277  Log P 3.4095323 
Molar Refractivity 66.2857 cm3 Polarizability 21.147709 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)
Apperance
Powder expand Show data source
Melting Point
127°C expand Show data source
275-278 °C expand Show data source
Boiling Point
180°C/0.05mm 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
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% expand Show data source
Linear Formula
LiC11H19O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 700215 external link
Packaging
1 g in glass bottle
Application
Reactant for synthesis of:
• Bis-cycloiridiated complexes for electroluminescent studies1
• Cationic imido alkylidene complexes2
• Polyaromatic ligands containing pyrene3
• Mono-cyclometalated platinum complexes4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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