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Molecule
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
Identifiers
CAS Registry Number
17476-04-9
SMILES
CC(C)(C)[O-].CC(C)(C)[O-].CC(C)(C)[O-].[Al+2].[H].[Li+]
InChI Key
BYBIDFZFKATBFH-UHFFFAOYSA-N
InChI
InChI=1S/3C4H9O.Al.Li.H/c3*1-4(2,3)5;;;/h3*1-3H3;;;/q3*-1;+2;+1;
Names and Synonyms
- Lithium Tri-Tert-Butoxyaluminum Hydride Synonym
- Aluminate(1-), hydrotris(2-methyl-2-propanolato)-, lithium (1:1), (T-4)- Synonym
- Aluminate(1-), tri-tert-butoxyhydro-, lithium Synonym
- Aluminate(1-), hydrotris(2-methyl-2-propanolato)-, lithium, (T-4)- Synonym
- Lithium hydrotri-tert-butoxyaluminate Synonym
- 2-Propanol, 2-methyl-, aluminum complex Synonym
- Lithium tri-tert-butoxyhydroaluminate Synonym
- Lithium tri-tert-butoxyaluminohydride Synonym
- Lithium tri-tert-butoxyaluminum hydride Synonym
- Lithium tri(tert-butoxy)hydroaluminate(1-) Synonym
- Tri-tert-butoxyaluminumlithium hydride Synonym
- Lithium tris(tert-butoxy)aluminum hydride Synonym
- Lithium tri-tert-butoxyaluminiohydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.28 g/mol | CAS Common Chemistry |
| 254.27599999999995 g/mol | RDKit | |
| 254.276 g/mol | RDKit | |
| 261.332 g/mol | chempirical lib | |
| 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 |
| 69.18 Ų | RDKit | |
| LogP | -2.828699999999995 | RDKit |
| -2.8287 | RDKit | |
| Molar Refractivity | 66.12500000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 254.20138793599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 254.28 g/mol. Edit any field — others recompute live.
