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Molecule
1-Ethylpiperazine
CAS: 5308-25-8 · C6H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5308-25-8
- Molecular Formula
- C6H14N2
- Molecular Mass
- 114.19 g/mol
Identifiers
CAS Registry Number
5308-25-8
SMILES
CCN1CCNCC1
InChI Key
WGCYRFWNGRMRJA-UHFFFAOYSA-N
InChI
InChI=1S/C6H14N2/c1-2-8-5-3-7-4-6-8/h7H,2-6H2,1H3
Names and Synonyms
- 1-Ethylpiperazine Systematic Name
- Piperazine, 1-ethyl- Synonym
- 1-Ethylpiperazine Synonym
- N-Ethylpiperazine Synonym
- NSC 60707 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.19 g/mol | CAS Common Chemistry |
| 114.19200000000001 g/mol | RDKit | |
| 114.192 g/mol | RDKit | |
| Boiling Point | 155-158 °C | CAS Common Chemistry |
| Canonical SMILES | N1CCN(CC)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2/c1-2-8-5-3-7-4-6-8/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGCYRFWNGRMRJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138-140 °C @ Solvent: Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | 1-Ethylpiperazine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | -0.08850000000000002 | RDKit |
| -0.0885 | RDKit | |
| Molar Refractivity | 34.98369999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 114.11569844799999 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 |
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200 ppm
180
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140
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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 = 114.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14N2.
