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Molecule
1-Acetylpiperazine
CAS: 13889-98-0 · C6H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13889-98-0
- Molecular Formula
- C6H12N2O
- Molecular Mass
- 128.18 g/mol
Identifiers
CAS Registry Number
13889-98-0
SMILES
CC(=O)N1CCNCC1
InChI Key
PKDPUENCROCRCH-UHFFFAOYSA-N
InChI
InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3
Names and Synonyms
- 1-Acetylpiperazine Systematic Name
- Ethanone, 1-(1-piperazinyl)- Synonym
- Piperazine, 1-acetyl- Synonym
- 1-(1-Piperazinyl)ethanone Synonym
- 1-Acetylpiperazine Synonym
- 4-Acetylpiperazine Synonym
- N-Acetylpiperazine Synonym
- 1-(Piperazinyl)ethanone Synonym
- NSC 39649 Synonym
- N-Acetylpiperazin Synonym
- 1-(Piperazin-1-yl)ethanone Synonym
- 1-(Piperazin-1-yl)ethan-1-one Synonym
- 1-(Piperazine-1-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.18 g/mol | CAS Common Chemistry |
| 128.175 g/mol | RDKit | |
| 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 |
| 32.11 Ų | chempirical lib | |
| LogP | -0.5619000000000001 | RDKit |
| -0.5619 | RDKit | |
| Molar Refractivity | 35.12369999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 128.094963004 g/mol | RDKit |
| Boiling Point | 101-110 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 128.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12N2O.
