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(1,1-Dimethylethyl)lithium
CAS: 594-19-4 | C4H9Li
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
594-19-4
Molecular Formula:
C4H9Li
Molecular Weight:
64.057 g/mol
Names and Synonyms:
(1,1-Dimethylethyl)lithium
Synonym
tert-Butyllithium
Synonym
Tert-Butyllithium
Synonym
Lithium, (1,1-dimethylethyl)-
Synonym
Lithium, tert-butyl-
Synonym
t-Butyllithium
Synonym
tBuLi
Synonym
Identifiers:
SMILES:
C[C](C)C.[Li]
InChI:
InChI=1S/C4H9.Li/c1-4(2)3;/h1-3H3;
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 | 64.057 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 64.086429838 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.23979 | RDKit |
| molecular_mass | 64.06 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tert-Butyllithium None | Legacy Database |
| cas-canonical-smile | [Li]C(C)(C)C None | Legacy Database |
| cas-density | 0.862-0.966 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H9.Li/c1-4(2)3;/h1-3H3; None | Legacy Database |
| cas-inchi-key | InChIKey=BKDLGMUIXWPYGD-UHFFFAOYSA-N None | Legacy Database |
| cas-name | tert-Butyllithium None | Legacy Database |
| wikipedia-name | tert-Butyllithium None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.018999999999988 | RDKit |