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Molecule
Ethyl 1-Methyl-3-Piperidinecarboxylate
CAS: 5166-67-6 · C9H17NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5166-67-6
- Molecular Formula
- C9H17NO2
- Molecular Mass
- 171.24 g/mol
Identifiers
CAS Registry Number
5166-67-6
SMILES
CCOC(=O)C1CCCN(C)C1
InChI Key
VFJJNMLPRDRTCO-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO2/c1-3-12-9(11)8-5-4-6-10(2)7-8/h8H,3-7H2,1-2H3
Names and Synonyms
- Ethyl 1-Methyl-3-Piperidinecarboxylate Common Name
- 3-Piperidinecarboxylic acid, 1-methyl-, ethyl ester Synonym
- Nipecotic acid, 1-methyl-, ethyl ester Synonym
- Ethyl 1-methyl-3-piperidinecarboxylate Synonym
- Ethyl 1-methylnipecotate Synonym
- Ethyl N-methylnipecotate Synonym
- NSC 64739 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.24 g/mol | CAS Common Chemistry |
| 171.23999999999998 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.981 g/cm3 @ 20 °C | 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 |
| 29.31 Ų | chempirical lib | |
| LogP | 0.8913 | RDKit |
| Molar Refractivity | 46.85400000000003 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 | 105-107 °C @ 2.5 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
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20
0 ppm
| 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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Quick conversion
MW = 171.24 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17NO2.
