lithium(1+) ion 2-methylbutan-2-olate

• ChemBase ID: 141159
• Molecular Formular: C5H11LiO
• Molecular Mass: 94.08124
• Monoisotopic Mass: 94.09699452
• SMILES: [Li+].CCC(C)(C)[O-]
• Canonical SMILES: CCC(C)(C)[O-].[Li+]
• InChI: InChI=1S/C5H11O.Li/c1-4-5(2,3)6;/h4H2,1-3H3;/q-1;+1
• InChIKey: QPDJILZPDAMLFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 2-methylbutan-2-olate
• IUPAC Traditional name: lithium(1+) ion 2-methylbutan-2-olate
• Synonyms: Lithium tert-amylate; Lithium 2-methyl-2-butoxide; Lithium tert-pentoxide; Lithium tert-pentyloxide; Lithium tert-amoxide solution; 2-甲基-2-丁醇锂; 叔戊氧化锂; 叔戊氧基锂; 叔戊醇锂 溶液

Database IDs

• CAS Number: 53535-81-2
• MDL Number: MFCD11656089
• PubChem SID: 162235394
• PubChem CID: 23682251

CALCULATED PROPERTIES

• Acid pKa: 18.535208
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.057905
• LogD (pH = 7.4): 1.057905
• Log P: 1.057905
• Molar Refractivity: 37.1412 cm^3
• Polarizability: 10.265616 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 15.8 °F; -9 °C
• Density: 0.73 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F); Nature polluting (N)
• UN Number: 3274
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-14-20/22-35-50/53-65
• Safety Statements: 16-26-36/37/39-45-61-62
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H260-H302-H304-H314-H331-H336-H410
• GHS Precautionary statements: P210-P223-P231 + P232-P261-P370 + P378-P422
• RID/ADR: UN 3274 3/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Concentration: ~3.1 M in heptane; 40 % (w/w) in heptanes
• Empirical Formula (Hill Notation): C5H11LiO

DETAILS

Sigma Aldrich - 703524

Packaging
100 mL in Sure/Seal™