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2-Methylpiperazine
CAS: 109-07-9 | C5H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109-07-9
Molecular Formula:
C5H12N2
Molecular Mass:
100.16 g/mol
Names and Synonyms:
2-Methylpiperazine
Piperazine, 2-methyl-
Piperazine, 2-methyl-, (±)-
2-Methylpiperazine
(±)-2-Methylpiperazine
NSC 5277
Identifiers:
SMILES:
CC1CNCCN1
InChI:
InChI=1S/C5H12N2/c1-5-4-6-2-3-7-5/h5-7H,2-4H2,1H3
Key Properties
Boiling Point
153 °C
CAS Common Chemistry
Melting Point
62 °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 | 100.16 g/mol | CAS Common Chemistry |
| 100.165 g/mol | RDKit | |
| 100.10004838399999 g/mol | RDKit | |
| Boiling Point | 153 °C | CAS Common Chemistry |
| Canonical SMILES | N1CCNC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2/c1-5-4-6-2-3-7-5/h5-7H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JOMNTHCQHJPVAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | 2-Methylpiperazine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.06 Ų | RDKit |
| LogP | -0.4323000000000001 | RDKit |
| Molar Refractivity | 30.334399999999988 | RDKit |
