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: [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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 22441-13-0
• MDL Number: MFCD00142754
• PubChem SID: 162236661
• PubChem CID: 23689623

CALCULATED PROPERTIES

• Acid pKa: 9.938291
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4095163
• LogD (pH = 7.4): 3.408277
• Log P: 3.4095323
• Molar Refractivity: 66.2857 cm^3
• Polarizability: 21.147709 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 127°C; 275-278 °C
• Boiling Point: 180°C/0.05mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: LiC11H19O2

DETAILS

Sigma Aldrich - 700215

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