Back to Search
Ethyl 1-Methyl-3-Piperidinecarboxylate
CAS: 5166-67-6 | C9H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5166-67-6
Molecular Formula:
C9H17NO2
Molecular Mass:
171.24 g/mol
Names and Synonyms:
Ethyl 1-Methyl-3-Piperidinecarboxylate
3-Piperidinecarboxylic acid, 1-methyl-, ethyl ester
Nipecotic acid, 1-methyl-, ethyl ester
Ethyl 1-methyl-3-piperidinecarboxylate
Ethyl 1-methylnipecotate
Ethyl N-methylnipecotate
NSC 64739
Identifiers:
SMILES:
CCOC(=O)C1CCCN(C)C1
InChI:
InChI=1S/C9H17NO2/c1-3-12-9(11)8-5-4-6-10(2)7-8/h8H,3-7H2,1-2H3
Key Properties
Boiling Point
105-107 °C @ Press: 2.5 Torr
CAS Common Chemistry
Density
0.98 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 | 171.24 g/mol | CAS Common Chemistry |
| 171.23999999999998 g/mol | RDKit | |
| 171.125928784 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.981 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 105-107 °C @ Press: 2.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1CN(C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO2/c1-3-12-9(11)8-5-4-6-10(2)7-8/h8H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VFJJNMLPRDRTCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 1-methyl-3-piperidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| LogP | 0.8913 | RDKit |
| Molar Refractivity | 46.85400000000003 | RDKit |
