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1,4-Piperazinediethanol
CAS: 122-96-3 | C8H18N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-96-3
Molecular Formula:
C8H18N2O2
Molecular Mass:
174.24 g/mol
Names and Synonyms:
1,4-Piperazinediethanol
1,4-Piperazinediethanol
N,N′-Bis(β-hydroxyethyl)piperazine
1,4-Bis(2-hydroxyethyl)piperazine
N,N′-Di(2-hydroxyethyl)piperazine
1,4-Di(2-hydroxyethyl)piperazine
1,4-Bis(β-hydroxyethyl)piperazine
N,N′-Bis(2-hydroxyethyl)piperazine
NSC 26892
NSC 31268
NSC 36645
1,4-Bis(hydroxyethyl)piperazine
2,2′-(Piperazine-1,4-diyl)diethanol
2-[4-(2-Hydroxyethyl)piperazin-1-yl]ethan-1-ol
2-[4-(2-Hydroxyethyl)piperazin-1-yl]ethanol
Identifiers:
SMILES:
OCCN1CCN(CCO)CC1
InChI:
InChI=1S/C8H18N2O2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h11-12H,1-8H2
Key Properties
Boiling Point
215-220 °C @ Press: 50 Torr
CAS Common Chemistry
Melting Point
134-135 °C
CAS Common Chemistry
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 | 174.24 g/mol | CAS Common Chemistry |
| 174.24399999999997 g/mol | RDKit | |
| 174.136827816 g/mol | RDKit | |
| Boiling Point | 215-220 °C @ Press: 50 Torr | CAS Common Chemistry |
| 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 |
| LogP | -1.411399999999998 | RDKit |
| Molar Refractivity | 47.05160000000003 | RDKit |
