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Molecule
1-(Ethoxycarbonylmethyl)Piperazine
CAS: 40004-08-8 · C8H16N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40004-08-8
- Molecular Formula
- C8H16N2O2
- Molecular Mass
- 172.23 g/mol
Identifiers
CAS Registry Number
40004-08-8
SMILES
CCOC(=O)CN1CCNCC1
InChI Key
MTFCXMJOGMHYAE-UHFFFAOYSA-N
InChI
InChI=1S/C8H16N2O2/c1-2-12-8(11)7-10-5-3-9-4-6-10/h9H,2-7H2,1H3
Names and Synonyms
- 1-(Ethoxycarbonylmethyl)Piperazine Synonym
- 2-(Piperazin-1-yl)acetic acid ethyl ester Synonym
- 1-Piperazineacetic acid, ethyl ester Synonym
- 1-(Ethoxycarbonylmethyl)piperazine Synonym
- Ethyl 1-piperazinylacetate Synonym
- Ethyl 1-piperazineacetate Synonym
- N-(Ethoxycarbonylmethyl)piperazine Synonym
- 4-(Carboethoxymethyl)piperazine Synonym
- N-(Carboethoxymethyl)piperazine Synonym
- Piperazin-1-ylacetic acid ethyl ester Synonym
- Ethyl piperazinoacetate Synonym
- Ethyl 2-piperazinoacetate Synonym
- Ethyl 2-(piperazin-1-yl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.23 g/mol | CAS Common Chemistry |
| 172.22799999999998 g/mol | RDKit | |
| 172.228 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 |
| 41.34 Ų | chempirical lib | |
| LogP | -0.545299999999999 | RDKit |
| -0.5453 | RDKit | |
| Molar Refractivity | 45.94270000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 172.121177752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 172.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16N2O2.
