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Molecule
Aluminum Tert-Butoxide
CAS: 556-91-2 · C4H10AlO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 556-91-2
- Molecular Formula
- C4H10AlO
- Molecular Mass
- 101.10 g/mol
Identifiers
CAS Registry Number
556-91-2
SMILES
CC(C)(C)O.[Al]
InChI Key
ZYJCNKZDMOOHSA-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O.Al/c1-4(2,3)5;/h5H,1-3H3;
Names and Synonyms
- Aluminum Tert-Butoxide Common Name
- 2-Propanol, 2-methyl-, aluminum salt (3:1) Synonym
- tert-Butyl alcohol, aluminum salt Synonym
- Aluminum tert-butoxide Synonym
- 2-Propanol, 2-methyl-, aluminum salt Synonym
- Aluminum tert-butylate Synonym
- Tri-tert-butoxyaluminum Synonym
- Aluminum tert-butanolate Synonym
- Aluminum tri-tert-butoxide Synonym
- Aluminum tris(tert-butoxide) Synonym
- Tris(2-methyl-2-propanolato)aluminum Synonym
- Aluminum t-butoxide Synonym
- Aluminum tris(tert-butylate) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.10 g/mol | CAS Common Chemistry |
| 101.10499999999999 g/mol | RDKit | |
| 101.105 g/mol | RDKit | |
| 104.129 g/mol | chempirical lib | |
| Canonical SMILES | [Al].OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O.Al/c1-4(2,3)5;/h5H,1-3H3; | CAS Common Chemistry |
| InChI Key | InChIKey=ZYJCNKZDMOOHSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aluminum tert-butoxide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.3963999999999999 | RDKit |
| 0.3964 | RDKit | |
| Molar Refractivity | 27.725799999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 101.05470357 g/mol | RDKit |
| Boiling Point | 160-170 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 101.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10AlO.
