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1-(Ethoxycarbonylmethyl)Piperazine
CAS: 40004-08-8 | C8H16N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40004-08-8
Molecular Formula:
C8H16N2O2
Molecular Mass:
172.23 g/mol
Names and Synonyms:
1-(Ethoxycarbonylmethyl)Piperazine
2-(Piperazin-1-yl)acetic acid ethyl ester
1-Piperazineacetic acid, ethyl ester
1-(Ethoxycarbonylmethyl)piperazine
Ethyl 1-piperazinylacetate
Ethyl 1-piperazineacetate
N-(Ethoxycarbonylmethyl)piperazine
4-(Carboethoxymethyl)piperazine
N-(Carboethoxymethyl)piperazine
Piperazin-1-ylacetic acid ethyl ester
Ethyl piperazinoacetate
Ethyl 2-piperazinoacetate
Ethyl 2-(piperazin-1-yl)acetate
Identifiers:
SMILES:
CCOC(=O)CN1CCNCC1
InChI:
InChI=1S/C8H16N2O2/c1-2-12-8(11)7-10-5-3-9-4-6-10/h9H,2-7H2,1H3
Key Properties
Boiling Point
153-159 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 172.23 g/mol | CAS Common Chemistry |
| 172.22799999999998 g/mol | RDKit | |
| 172.121177752 g/mol | RDKit | |
| Boiling Point | 153-159 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CN1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H16N2O2/c1-2-12-8(11)7-10-5-3-9-4-6-10/h9H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MTFCXMJOGMHYAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Ethoxycarbonylmethyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | -0.545299999999999 | RDKit |
| Molar Refractivity | 45.94270000000002 | RDKit |
