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Molecule
1-(2-Ethoxyethyl)Piperazine
CAS: 13484-38-3 · C8H18N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13484-38-3
- Molecular Formula
- C8H18N2O
- Molecular Mass
- 158.25 g/mol
Identifiers
CAS Registry Number
13484-38-3
SMILES
CCOCCN1CCNCC1
InChI Key
TXQLUKMSYDOGDH-UHFFFAOYSA-N
InChI
InChI=1S/C8H18N2O/c1-2-11-8-7-10-5-3-9-4-6-10/h9H,2-8H2,1H3
Names and Synonyms
- 1-(2-Ethoxyethyl)Piperazine Synonym
- Piperazine, 1-(2-ethoxyethyl)- Synonym
- 1-(2-Ethoxyethyl)piperazine Synonym
- 1-[2-(Ethyloxy)ethyl]piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.25 g/mol | CAS Common Chemistry |
| 158.245 g/mol | RDKit | |
| Canonical SMILES | O(CC)CCN1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N2O/c1-2-11-8-7-10-5-3-9-4-6-10/h9H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TXQLUKMSYDOGDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-117 °C | CAS Common Chemistry |
| Name | 1-(2-Ethoxyethyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.5 Ų | RDKit |
| 24.27 Ų | chempirical lib | |
| LogP | -0.07189999999999985 | RDKit |
| -0.0719 | RDKit | |
| Molar Refractivity | 45.80270000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 158.141913196 g/mol | RDKit |
| Boiling Point | 100 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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 = 158.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18N2O.
