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1-Acetylpiperazine
CAS: 13889-98-0 | C6H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13889-98-0
Molecular Formula:
C6H12N2O
Molecular Weight:
128.175 g/mol
Names and Synonyms:
1-Acetylpiperazine
1-(Piperazine-1-yl)ethan-1-one
1-(Piperazin-1-yl)ethan-1-one
1-(Piperazin-1-yl)ethanone
N-Acetylpiperazin
NSC 39649
1-(Piperazinyl)ethanone
N-Acetylpiperazine
4-Acetylpiperazine
1-Acetylpiperazine
1-(1-Piperazinyl)ethanone
Piperazine, 1-acetyl-
Ethanone, 1-(1-piperazinyl)-
Identifiers:
SMILES:
CC(=O)N1CCNCC1
InChI:
InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3
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 | 128.18 g/mol | Legacy Database |
| cas-boiling-point | 101-110 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | O=C(N1CCNCC1)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PKDPUENCROCRCH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 218-220 °C None | Legacy Database |
| cas-name | 1-Acetylpiperazine None | Legacy Database |
| LogP | -0.5619000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.175 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.094963004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.34 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.12369999999999 | RDKit |
