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Sec-Butyllithium
CAS: 598-30-1 | C4H9Li
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-30-1
Molecular Formula:
C4H9Li
Molecular Weight:
64.057 g/mol
Names and Synonyms:
Sec-Butyllithium
Synonym
Lithium, (1-methylpropyl)-
Synonym
Lithium, sec-butyl-
Synonym
(1-Methylpropyl)lithium
Synonym
sec-Butyllithium
Synonym
2-Butyllithium
Synonym
s-Butyllithium
Synonym
Identifiers:
SMILES:
C[CH]CC.[Li]
InChI:
InChI=1S/C4H9.Li/c1-3-4-2;/h3H,4H2,1-2H3;
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
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 | 1 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 |
| density | 0.78 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Sec-Butyllithium None | Legacy Database |
| cas-canonical-smile | [Li]C(C)CC None | Legacy Database |
| cas-density | 0.783 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9.Li/c1-3-4-2;/h3H,4H2,1-2H3; None | Legacy Database |
| cas-inchi-key | InChIKey=VATDYQWILMGLEW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | sec-Butyllithium None | Legacy Database |
| wikipedia-name | sec-Butyllithium None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.018999999999988 | RDKit |