Back to Search
Molecule
Hexyllithium
CAS: 21369-64-2 · C6H13Li
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21369-64-2
- Molecular Formula
- C6H13Li
- Molecular Mass
- 92.111 g/mol
Identifiers
CAS Registry Number
21369-64-2
SMILES
[CH2]CCCCC.[Li]
InChI Key
RMKNFFPDYCVCDI-UHFFFAOYSA-N
InChI
InChI=1S/C6H13.Li/c1-3-5-6-4-2;/h1,3-6H2,2H3;
Names and Synonyms
- Hexyllithium Synonym
- Lithium, hexyl- Synonym
- Hexyllithium Synonym
- Hexane, lithium complex Synonym
- 1-Hexyllithium Synonym
- n-Hexyllithium Synonym
- 1-Lithiohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexyllithium | CAS Common Chemistry |
| Canonical SMILES | [Li]CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13.Li/c1-3-5-6-4-2;/h1,3-6H2,2H3; | CAS Common Chemistry |
| InChI Key | InChIKey=RMKNFFPDYCVCDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexyllithium | CAS Common Chemistry |
| Molecular Mass | 92.111 g/mol | RDKit |
| 92.117729966 g/mol | RDKit | |
| 93.119 g/mol | chempirical lib | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.01999 | RDKit |
| 2.02 | RDKit | |
| Molar Refractivity | 35.25299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| Exact Mass | 92.11 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 92.11 g/mol. Edit any field — others recompute live.
