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1-Piperidineacetic Acid, Ethyl Ester
CAS: 23853-10-3 | C9H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23853-10-3
Molecular Formula:
C9H17NO2
Molecular Mass:
171.24 g/mol
Names and Synonyms:
1-Piperidineacetic Acid, Ethyl Ester
1-Piperidineacetic acid, ethyl ester
Ethyl N-piperidinylacetate
Ethyl piperidinoacetate
Ethyl 1-piperidineacetate
Piperidin-1-ylacetic acid ethyl ester
Ethyl 2-(piperidin-1-yl)acetate
Identifiers:
SMILES:
CCOC(=O)CN1CCCCC1
InChI:
InChI=1S/C9H17NO2/c1-2-12-9(11)8-10-6-4-3-5-7-10/h2-8H2,1H3
Key Properties
Boiling Point
103 °C @ Press: 12 Torr
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 | 171.24 g/mol | CAS Common Chemistry |
| 171.23999999999995 g/mol | RDKit | |
| 171.125928784 g/mol | RDKit | |
| Boiling Point | 103 °C @ Press: 12 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.0354 | RDKit |
| Molar Refractivity | 46.92400000000003 | RDKit |
