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Molecule
1,4-Piperazinediethanol
CAS: 122-96-3 · C8H18N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122-96-3
- Molecular Formula
- C8H18N2O2
- Molecular Mass
- 174.24 g/mol
Identifiers
CAS Registry Number
122-96-3
SMILES
OCCN1CCN(CCO)CC1
InChI Key
VARKIGWTYBUWNT-UHFFFAOYSA-N
InChI
InChI=1S/C8H18N2O2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h11-12H,1-8H2
Names and Synonyms
- 1,4-Piperazinediethanol Synonym
- 1,4-Piperazinediethanol Synonym
- N,N′-Bis(β-hydroxyethyl)piperazine Synonym
- 1,4-Bis(2-hydroxyethyl)piperazine Synonym
- N,N′-Di(2-hydroxyethyl)piperazine Synonym
- 1,4-Di(2-hydroxyethyl)piperazine Synonym
- 1,4-Bis(β-hydroxyethyl)piperazine Synonym
- N,N′-Bis(2-hydroxyethyl)piperazine Synonym
- NSC 26892 Synonym
- NSC 31268 Synonym
- NSC 36645 Synonym
- 1,4-Bis(hydroxyethyl)piperazine Synonym
- 2,2′-(Piperazine-1,4-diyl)diethanol Synonym
- 2-[4-(2-Hydroxyethyl)piperazin-1-yl]ethan-1-ol Synonym
- 2-[4-(2-Hydroxyethyl)piperazin-1-yl]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.24 g/mol | CAS Common Chemistry |
| 174.24399999999997 g/mol | RDKit | |
| 174.244 g/mol | RDKit | |
| Canonical SMILES | OCCN1CCN(CCO)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N2O2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h11-12H,1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VARKIGWTYBUWNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134-135 °C | CAS Common Chemistry |
| Name | 1,4-Piperazinediethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.94 Ų | RDKit |
| 46.48 Ų | chempirical lib | |
| LogP | -1.411399999999998 | RDKit |
| -1.4114 | RDKit | |
| Molar Refractivity | 47.05160000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 174.136827816 g/mol | RDKit |
| Boiling Point | 215-220 °C @ 50 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 174.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18N2O2.
