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Molecule
Isobutyllithium
CAS: 920-36-5 · C4H9Li
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 920-36-5
- Molecular Formula
- C4H9Li
- Molecular Mass
- 64.06 g/mol
Identifiers
CAS Registry Number
920-36-5
SMILES
[CH2]C(C)C.[Li]
InChI Key
YZLMQRULZXAMEC-UHFFFAOYSA-N
InChI
InChI=1S/C4H9.Li/c1-4(2)3;/h4H,1H2,2-3H3;
Names and Synonyms
- Isobutyllithium Synonym
- Lithium, (2-methylpropyl)- Synonym
- Lithium, isobutyl- Synonym
- Isobutyllithium 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 | |
| 65.065 g/mol | chempirical lib | |
| Canonical SMILES | [Li]CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9.Li/c1-4(2)3;/h4H,1H2,2-3H3; | CAS Common Chemistry |
| InChI Key | InChIKey=YZLMQRULZXAMEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isobutyllithium | 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 | 1.0956899999999998 | RDKit |
| 1.0957 | RDKit | |
| Molar Refractivity | 25.948999999999987 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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.
