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Aluminum Tri-Sec-Butoxide
CAS: 2269-22-9 | C4H10AlO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2269-22-9
Molecular Formula:
C4H10AlO
Molecular Weight:
101.10499999999999 g/mol
Names and Synonyms:
Aluminum Tri-Sec-Butoxide
Orgatix AL 3001
AL 3001
A 1001 (catalyst)
Aluminium tri-sec-butoxide
Aluminum tri-s-butoxide
Aluminum sec-butanolate
ASB
ASB (salt)
ASBD
Tris(2-butanolato)aluminum
Tris(sec-butoxy)aluminum
Tris(2-butoxy)aluminum
Aluminum tri(sec-butylate)
Aluminum sec-butylate
Aluminum 2-butoxide
Aluminum tri-sec-butoxide
Aluminum tris(sec-butoxide)
Tri-sec-butoxyaluminum
Aluminum sec-butoxide
2-Butanol, aluminum salt
sec-Butyl alcohol, aluminum salt
2-Butanol, aluminum salt (3:1)
Identifiers:
SMILES:
CCC(C)O.[Al]
InChI:
InChI=1S/C4H10O.Al/c1-3-4(2)5;/h4-5H,3H2,1-2H3;
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 101.10499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 101.05470357 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.3963999999999999 | RDKit |
| molecular_mass | 101.11 g/mol | Legacy Database |
| cas-canonical-smile | [Al].OC(C)CC None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O.Al/c1-3-4(2)5;/h4-5H,3H2,1-2H3; None | Legacy Database |
| cas-inchi-key | InChIKey=UTMJYTVLBRHOTO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Aluminum tri-sec-butoxide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.725799999999985 | RDKit |
