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Aluminum Tert-Butoxide
CAS: 556-91-2 | C4H10AlO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
556-91-2
Molecular Formula:
C4H10AlO
Molecular Mass:
101.10 g/mol
Names and Synonyms:
Aluminum Tert-Butoxide
2-Propanol, 2-methyl-, aluminum salt (3:1)
tert-Butyl alcohol, aluminum salt
Aluminum tert-butoxide
2-Propanol, 2-methyl-, aluminum salt
Aluminum tert-butylate
Tri-tert-butoxyaluminum
Aluminum tert-butanolate
Aluminum tri-tert-butoxide
Aluminum tris(tert-butoxide)
Tris(2-methyl-2-propanolato)aluminum
Aluminum t-butoxide
Aluminum tris(tert-butylate)
Identifiers:
SMILES:
CC(C)(C)O.[Al]
InChI:
InChI=1S/C4H10O.Al/c1-4(2,3)5;/h5H,1-3H3;
Key Properties
Boiling Point
160-170 °C @ Press: 1 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 |
|---|
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 | 101.10 g/mol | CAS Common Chemistry |
| 101.10499999999999 g/mol | RDKit | |
| 101.05470357 g/mol | RDKit | |
| Boiling Point | 160-170 °C @ Press: 1 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 27.725799999999985 | RDKit |
