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Molecule
Triisobutylaluminium
CAS: 100-99-2 · C12H27Al
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-99-2
- Molecular Formula
- C12H27Al
- Molecular Mass
- 198.33 g/mol
Identifiers
CAS Registry Number
100-99-2
SMILES
[Al].[CH2]C(C)C.[CH2]C(C)C.[CH2]C(C)C
InChI Key
MCULRUJILOGHCJ-UHFFFAOYSA-N
InChI
InChI=1S/3C4H9.Al/c3*1-4(2)3;/h3*4H,1H2,2-3H3;
Names and Synonyms
- Triisobutylaluminium Common Name
- Aluminum, tris(2-methylpropyl)- Synonym
- Aluminum, triisobutyl- Synonym
- Tris(2-methylpropyl)aluminum Synonym
- Triisobutylaluminum Synonym
- Triisobutylalane Synonym
- Tris-iso-butylaluminum Synonym
- Tri-iso-butylaluminum Synonym
- Tris(isobutyl)aluminum Synonym
- Tris(isobutyl)alane Synonym
- TIBAL Synonym
- TIBA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.33 g/mol | CAS Common Chemistry |
| 198.32999999999998 g/mol | RDKit | |
| 201.354 g/mol | chempirical lib | |
| Density | 0.78 g/cm³ | CAS Common Chemistry |
| 0.781 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triisobutylaluminium | CAS Common Chemistry |
| Canonical SMILES | [Al](CC(C)C)(CC(C)C)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/3C4H9.Al/c3*1-4(2)3;/h3*4H,1H2,2-3H3; | CAS Common Chemistry |
| InChI Key | InChIKey=MCULRUJILOGHCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 0 °C | CAS Common Chemistry |
| Name | Triisobutylaluminum | CAS Common Chemistry |
| Triisobutylaluminium | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.048670000000003 | RDKit |
| 4.0487 | RDKit | |
| Molar Refractivity | 66.33900000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 198.19281449399998 g/mol | RDKit |
| Boiling Point | 86 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 198.33 g/mol; density = 0.780 g/mL. Edit any field — others recompute live.
