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Molecule
1-Piperidineacetic Acid, Ethyl Ester
CAS: 23853-10-3 · C9H17NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23853-10-3
- Molecular Formula
- C9H17NO2
- Molecular Mass
- 171.24 g/mol
Identifiers
CAS Registry Number
23853-10-3
SMILES
CCOC(=O)CN1CCCCC1
InChI Key
LXZHLNWWDDNIOJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO2/c1-2-12-9(11)8-10-6-4-3-5-7-10/h2-8H2,1H3
Names and Synonyms
- 1-Piperidineacetic Acid, Ethyl Ester Systematic Name
- 1-Piperidineacetic acid, ethyl ester Synonym
- Ethyl N-piperidinylacetate Synonym
- Ethyl piperidinoacetate Synonym
- Ethyl 1-piperidineacetate Synonym
- Piperidin-1-ylacetic acid ethyl ester Synonym
- Ethyl 2-(piperidin-1-yl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.24 g/mol | CAS Common Chemistry |
| 171.23999999999995 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CN1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO2/c1-2-12-9(11)8-10-6-4-3-5-7-10/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LXZHLNWWDDNIOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Piperidineacetic acid, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 1.0354 | RDKit |
| Molar Refractivity | 46.92400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 171.125928784 g/mol | RDKit |
| Boiling Point | 103 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 171.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17NO2.
