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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:
92.11 g/mol
Names and Synonyms:
Hexyllithium
Lithium, hexyl-
Hexyllithium
Hexane, lithium complex
1-Hexyllithium
n-Hexyllithium
1-Lithiohexane
Identifiers:
SMILES:
[CH2]CCCCC.[Li]
InChI:
InChI=1S/C6H13.Li/c1-3-5-6-4-2;/h1,3-6H2,2H3;
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.11 g/mol | CAS Common Chemistry |
| 92.111 g/mol | RDKit | |
| 92.117729966 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 35.25299999999999 | RDKit |
