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4-Methyl-1-Piperazineethanol
CAS: 5464-12-0 | C7H16N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5464-12-0
Molecular Formula:
C7H16N2O
Molecular Weight:
144.21799999999996 g/mol
Names and Synonyms:
4-Methyl-1-Piperazineethanol
HP
2-(4-Methylpiperazin-1-yl)ethan-1-ol
Toyocat HPW
HPW
N-Methyl-N′-(2-hydroxyethyl)piperazine
NSC 26888
4-(2-Hydroxyethyl)-1-methylpiperazine
Toyocat HP
N-(2-Hydroxyethyl)-N′-methylpiperazine
1-(Hydroxyethyl)-4-methylpiperazine
1-Methyl-4-(2-hydroxyethyl)piperazine
2-(4-Methyl-1-piperazinyl)ethanol
1-(2-Hydroxyethyl)-4-methylpiperazine
4-Methyl-1-piperazineethanol
1-Piperazineethanol, 4-methyl-
Identifiers:
SMILES:
CN1CCN(CCO)CC1
InChI:
InChI=1S/C7H16N2O/c1-8-2-4-9(5-3-8)6-7-10/h10H,2-7H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 144.22 g/mol | Legacy Database |
| cas-boiling-point | 73-75 °C @ Press: 3 Torr None | Legacy Database |
| cas-canonical-smile | OCCN1CCN(C)CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H16N2O/c1-8-2-4-9(5-3-8)6-7-10/h10H,2-7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QHTUMQYGZQYEOZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Methyl-1-piperazineethanol None | Legacy Database |
| LogP | -0.7739 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.21799999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.126263132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.71 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.02280000000001 | RDKit |
