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Molecule
Ethyl 1-Methyl-2-Piperidinecarboxylate
CAS: 30727-18-5 · C9H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 30727-18-5
- Molecular Formula
- C9H17NO2
- Molecular Mass
- 171.24 g/mol
Identifiers
CAS Registry Number
30727-18-5
SMILES
CCOC(=O)C1CCCCN1C
InChI Key
ZICBNHLULHJETL-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO2/c1-3-12-9(11)8-6-4-5-7-10(8)2/h8H,3-7H2,1-2H3
Names and Synonyms
- Ethyl 1-Methyl-2-Piperidinecarboxylate Synonym
- 2-Piperidinecarboxylic acid, 1-methyl-, ethyl ester Synonym
- Pipecolic acid, 1-methyl-, ethyl ester Synonym
- Ethyl 1-methyl-2-piperidinecarboxylate Synonym
- Ethyl 1-methylpipecolate Synonym
- Ethyl 1-methylpipecolinate Synonym
- 1-Methyl-piperidine-2-carboxylic acid ethyl ester 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 |
| 0.9801 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)C1N(C)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO2/c1-3-12-9(11)8-6-4-5-7-10(8)2/h8H,3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZICBNHLULHJETL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 1-methyl-2-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 | 1.0338 | RDKit |
| Molar Refractivity | 46.90200000000003 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 | 92-96 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
