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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 Mass:
128.18 g/mol
Names and Synonyms:
1-Acetylpiperazine
Ethanone, 1-(1-piperazinyl)-
Piperazine, 1-acetyl-
1-(1-Piperazinyl)ethanone
1-Acetylpiperazine
4-Acetylpiperazine
N-Acetylpiperazine
1-(Piperazinyl)ethanone
NSC 39649
N-Acetylpiperazin
1-(Piperazin-1-yl)ethanone
1-(Piperazin-1-yl)ethan-1-one
1-(Piperazine-1-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)N1CCNCC1
InChI:
InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3
Key Properties
Boiling Point
101-110 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
218-220 °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 | 128.18 g/mol | CAS Common Chemistry |
| 128.175 g/mol | RDKit | |
| 128.094963004 g/mol | RDKit | |
| Boiling Point | 101-110 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(N1CCNCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PKDPUENCROCRCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-220 °C | CAS Common Chemistry |
| Name | 1-Acetylpiperazine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.34 Ų | RDKit |
| LogP | -0.5619000000000001 | RDKit |
| Molar Refractivity | 35.12369999999999 | RDKit |
