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Lithium Tri-Tert-Butoxyaluminum Hydride
CAS: 17476-04-9 | C12H28AlLiO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17476-04-9
Molecular Formula:
C12H28AlLiO3
Molecular Mass:
254.28 g/mol
Names and Synonyms:
Lithium Tri-Tert-Butoxyaluminum Hydride
Aluminate(1-), hydrotris(2-methyl-2-propanolato)-, lithium (1:1), (T-4)-
Aluminate(1-), tri-tert-butoxyhydro-, lithium
Aluminate(1-), hydrotris(2-methyl-2-propanolato)-, lithium, (T-4)-
Lithium hydrotri-tert-butoxyaluminate
2-Propanol, 2-methyl-, aluminum complex
Lithium tri-tert-butoxyhydroaluminate
Lithium tri-tert-butoxyaluminohydride
Lithium tri-tert-butoxyaluminum hydride
Lithium tri(tert-butoxy)hydroaluminate(1-)
Tri-tert-butoxyaluminumlithium hydride
Lithium tris(tert-butoxy)aluminum hydride
Lithium tri-tert-butoxyaluminiohydride
Identifiers:
SMILES:
CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].[Al+2].[H].[Li+]
InChI:
InChI=1S/3C4H9O.Al.Li.H/c3*1-4(2,3)5;;;/h3*1-3H3;;;/q3*-1;+2;+1;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.28 g/mol | CAS Common Chemistry |
| 254.27599999999995 g/mol | RDKit | |
| 254.20138793599997 g/mol | RDKit | |
| Canonical SMILES | [Li+].[H-][Al+3]([O-]C(C)(C)C)([O-]C(C)(C)C)[O-]C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/3C4H9O.Al.Li.H/c3*1-4(2,3)5;;;/h3*1-3H3;;;/q3*-1;+2;+1; | CAS Common Chemistry |
| InChI Key | InChIKey=BYBIDFZFKATBFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lithium tri-tert-butoxyaluminum hydride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.17999999999999 Ų | RDKit |
| LogP | -2.828699999999995 | RDKit |
| Molar Refractivity | 66.12500000000006 | RDKit |
