lithium(1+) ion tris[(3-ethylpentan-3-yl)oxy]alumanuide

• ChemBase ID: 144886
• Molecular Formular: C21H45AlLiO3
• Molecular Mass: 379.502738
• Monoisotopic Mass: 379.33441348
• SMILES: [Li+].CCC(CC)(CC)O[Al-](OC(CC)(CC)CC)OC(CC)(CC)CC
• Canonical SMILES: CCC(CC)(CC)O[Al-](OC(CC)(CC)CC)OC(CC)(CC)CC.[Li+]
• InChI: InChI=1S/3C7H15O.Al.Li/c3*1-4-7(8,5-2)6-3;;/h3*4-6H2,1-3H3;;/q3*-1;+2;+1
• InChIKey: LOQLYMHNMOOMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion tris[(3-ethylpentan-3-yl)oxy]alumanuide
• IUPAC Traditional name: lithium(1+) ion tris[(3-ethylpentan-3-yl)oxy]alumanuide
• Synonyms: Lithium tris[(3-ethyl-3-pentyl)oxy]aluminohydride solution; 三[(3-乙基-3-戊基)氧]氢化铝锂 溶液

Database IDs

• CAS Number: 79172-99-9
• EC Number: 203-726-8
• MDL Number: MFCD00012222
• PubChem SID: 24858436; 162239098
• PubChem CID: 16689417

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.4179
• LogD (pH = 7.4): 8.4179
• Log P: 8.4179
• Molar Refractivity: 104.0735 cm^3
• Polarizability: 44.356796 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C
• Density: 0.904 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3399
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 1
• Risk Statements: 11-19-36/37
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 3399 4.3/PG 1
• Supplemental Hazard Statements: May form explosive peroxides.

Product Information

• Concentration: 0.5 M in THF
• Linear Formula: LiAl[OC(C2H5)3]3H

DETAILS

Sigma Aldrich - 305502

Packaging
100 mL in Sure/Seal™
Application
Reactant for:
• Stereocontrolled synthesis of sterols1
• Reduction reactions (reducing agent)2
• Stereoselective reduction of a-keto esters3
• Reduction of Weinreb amides4