Back to Search
Ethyl Nipecotate
CAS: 71962-74-8 | C8H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71962-74-8
Molecular Formula:
C8H15NO2
Molecular Mass:
157.21 g/mol
Names and Synonyms:
Ethyl Nipecotate
3-Piperidinecarboxylic acid, ethyl ester
Nipecotic acid, ethyl ester
Ethyl nipecotate
3-(Ethoxycarbonyl)piperidine
Ethyl 3-piperidinecarboxylate
(±)-3-Piperidinecarboxylic acid ethyl ester
NSC 158451
Identifiers:
SMILES:
CCOC(=O)C1CCCNC1
InChI:
InChI=1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3
Key Properties
Boiling Point
102-104 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
165-167 °C
CAS Common Chemistry
Density
1.01 g/cm³
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 | 157.21 g/mol | CAS Common Chemistry |
| 157.213 g/mol | RDKit | |
| 157.11027872 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0121 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 102-104 °C @ Press: 7 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1CNCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XIWBSOUNZWSFKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-167 °C | CAS Common Chemistry |
| Name | Ethyl nipecotate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 0.5490999999999999 | RDKit |
| Molar Refractivity | 42.22670000000001 | RDKit |
