lithium(1+) ion (tert-butoxy)bis(2-methylpropyl)alumanuide

• ChemBase ID: 142845
• Molecular Formular: C12H27AlLiO
• Molecular Mass: 221.264718
• Monoisotopic Mass: 221.20373366
• SMILES: [Li+].CC(C)C[Al-](CC(C)C)OC(C)(C)C
• Canonical SMILES: CC(C[Al-](OC(C)(C)C)CC(C)C)C.[Li+]
• InChI: InChI=1S/C4H9O.2C4H9.Al.Li/c1-4(2,3)5;2*1-4(2)3;;/h1-3H3;2*4H,1H2,2-3H3;;/q-1;;;;+1
• InChIKey: HTCGTPMYJVLOJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion (tert-butoxy)bis(2-methylpropyl)alumanuide
• IUPAC Traditional name: lithium(1+) ion tert-butoxybis(2-methylpropyl)alumanuide
• Synonyms: LDBBA; Lithium diisobutyl-tert-butoxyaluminum hydride solution; 二异丁基-叔丁氧基氢化铝锂 溶液

Database IDs

• CAS Number: 77299-63-9
• MDL Number: MFCD16621454
• PubChem SID: 162237071
• PubChem CID: 71310797

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5591
• LogD (pH = 7.4): 4.5591
• Log P: 4.5591
• Molar Refractivity: 60.6455 cm^3
• Polarizability: 26.4082 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -22 °F; -30 °C
• Density: 0.795 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi)
• UN Number: 3399
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 11-14/15-19-36/37/38-48/20-51/53-62-65-67
• Safety Statements: 16-26-29-33-36/37/39-43.4-45
• RID/ADR: UN 3399 4.3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 0.25 M in THF/hexanes
• Empirical Formula (Hill Notation): C12H28AlLiO

DETAILS

Sigma Aldrich - 718386

Packaging
25, 100 mL in Sure/Seal™