Back to Search
3,3-Dimethyl-2-Piperazinone
CAS: 22476-74-0 | C6H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22476-74-0
Molecular Formula:
C6H12N2O
Molecular Mass:
128.18 g/mol
Names and Synonyms:
3,3-Dimethyl-2-Piperazinone
2-Piperazinone, 3,3-dimethyl-
Piperazinone, 3,3-dimethyl-
3,3-Dimethyl-2-piperazinone
3,3-Dimethylpiperazin-2-one
3,3-Dimethyl-1-piperazin-2-one
Identifiers:
SMILES:
CC1(C)NCCN=C1O
InChI:
InChI=1S/C6H12N2O/c1-6(2)5(9)7-3-4-8-6/h8H,3-4H2,1-2H3,(H,7,9)
Key Properties
Melting Point
134 °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 | |
| Canonical SMILES | O=C1NCCNC1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O/c1-6(2)5(9)7-3-4-8-6/h8H,3-4H2,1-2H3,(H,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=ZBFIRYWCOIYJDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134 °C | CAS Common Chemistry |
| Name | 3,3-Dimethyl-2-piperazinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.620000000000005 Ų | RDKit |
| LogP | 0.3247 | RDKit |
| Molar Refractivity | 37.012499999999996 | RDKit |
