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Molecule
N-Methylpiperidine
CAS: 626-67-5 · C6H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 626-67-5
- Molecular Formula
- C6H13N
- Molecular Mass
- 99.18 g/mol
Identifiers
CAS Registry Number
626-67-5
SMILES
CN1CCCCC1
InChI Key
PAMIQIKDUOTOBW-UHFFFAOYSA-N
InChI
InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3
Names and Synonyms
- N-Methylpiperidine Synonym
- Piperidine, 1-methyl- Synonym
- 1-Methylpiperidine Synonym
- N-Methylpiperidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.18 g/mol | CAS Common Chemistry |
| 99.177 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8142 g/cm3 @ 23 °C | CAS Common Chemistry | |
| Boiling Point | 107 °C | CAS Common Chemistry |
| Canonical SMILES | N1(C)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PAMIQIKDUOTOBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-107 °C | CAS Common Chemistry |
| Name | N-Methylpiperidine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 1.1021 | RDKit |
| Molar Refractivity | 31.34799999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 99.10479941599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 99.18 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13N.
