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Molecule
Tert-Butyllithium
CAS: 594-19-4 · C4H9Li
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 594-19-4
- Molecular Formula
- C4H9Li
- Molecular Mass
- 64.06 g/mol
Identifiers
CAS Registry Number
594-19-4
SMILES
C[C](C)C.[Li]
InChI Key
BKDLGMUIXWPYGD-UHFFFAOYSA-N
InChI
InChI=1S/C4H9.Li/c1-4(2)3;/h1-3H3;
Names and Synonyms
- Tert-Butyllithium Synonym
- Lithium, (1,1-dimethylethyl)- Synonym
- Lithium, tert-butyl- Synonym
- (1,1-Dimethylethyl)lithium Synonym
- tert-Butyllithium Synonym
- t-Butyllithium Synonym
- tBuLi Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 64.06 g/mol | CAS Common Chemistry |
| 64.086429838 g/mol | RDKit | |
| 64.057 g/mol | RDKit | |
| 66.073 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tert-Butyllithium | CAS Common Chemistry |
| Canonical SMILES | [Li]C(C)(C)C | CAS Common Chemistry |
| Density | 0.862-0.966 g/cm3 | CAS Common Chemistry |
| InChI | InChI=1S/C4H9.Li/c1-4(2)3;/h1-3H3; | CAS Common Chemistry |
| InChI Key | InChIKey=BKDLGMUIXWPYGD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyllithium | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 1.23979 | RDKit |
| 1.2398 | RDKit | |
| Molar Refractivity | 26.018999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 64.057 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 64.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9Li.
