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Molecule
Aluminum Tri-Sec-Butoxide
CAS: 2269-22-9 · C4H10AlO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2269-22-9
- Molecular Formula
- C4H10AlO
- Molecular Mass
- 101.11 g/mol
Identifiers
CAS Registry Number
2269-22-9
SMILES
CCC(C)O.[Al]
InChI Key
UTMJYTVLBRHOTO-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O.Al/c1-3-4(2)5;/h4-5H,3H2,1-2H3;
Names and Synonyms
- Aluminum Tri-Sec-Butoxide Common Name
- 2-Butanol, aluminum salt (3:1) Synonym
- sec-Butyl alcohol, aluminum salt Synonym
- 2-Butanol, aluminum salt Synonym
- Aluminum sec-butoxide Synonym
- Tri-sec-butoxyaluminum Synonym
- Aluminum tris(sec-butoxide) Synonym
- Aluminum tri-sec-butoxide Synonym
- Aluminum 2-butoxide Synonym
- Aluminum sec-butylate Synonym
- Aluminum tri(sec-butylate) Synonym
- Tris(2-butoxy)aluminum Synonym
- Tris(sec-butoxy)aluminum Synonym
- Tris(2-butanolato)aluminum Synonym
- ASBD Synonym
- ASB (salt) Synonym
- ASB Synonym
- Aluminum sec-butanolate Synonym
- Aluminum tri-s-butoxide Synonym
- Aluminium tri-sec-butoxide Synonym
- A 1001 (catalyst) Synonym
- AL 3001 Synonym
- Orgatix AL 3001 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.11 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)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O.Al/c1-3-4(2)5;/h4-5H,3H2,1-2H3; | CAS Common Chemistry |
| InChI Key | InChIKey=UTMJYTVLBRHOTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Aluminum tri-sec-butoxide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
External Resources
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MW = 101.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10AlO.
