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Tert-Butyllithium
CAS: 594-19-4 | C4H9Li
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
594-19-4
Molecular Formula:
C4H9Li
Molecular Mass:
64.06 g/mol
Names and Synonyms:
Tert-Butyllithium
Lithium, (1,1-dimethylethyl)-
Lithium, tert-butyl-
(1,1-Dimethylethyl)lithium
tert-Butyllithium
t-Butyllithium
tBuLi
Identifiers:
SMILES:
C[C](C)C.[Li]
InChI:
InChI=1S/C4H9.Li/c1-4(2)3;/h1-3H3;
Key Properties
Density
0.862-0.966 g/cm3
CAS Common Chemistry
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 64.06 g/mol | CAS Common Chemistry |
| 64.057 g/mol | RDKit | |
| 64.086429838 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 26.018999999999988 | RDKit |
