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Molecule
3-Methylpiperidine
CAS: 626-56-2 · C6H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 626-56-2
- Molecular Formula
- C6H13N
- Molecular Mass
- 99.18 g/mol
Identifiers
CAS Registry Number
626-56-2
SMILES
CC1CCCNC1
InChI Key
JEGMWWXJUXDNJN-UHFFFAOYSA-N
InChI
InChI=1S/C6H13N/c1-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3
Names and Synonyms
- 3-Methylpiperidine Synonym
- Piperidine, 3-methyl- Synonym
- 3-Pipecoline Synonym
- Piperidine, 3-methyl-, (±)- Synonym
- 3-Methylpiperidine Synonym
- β-Pipecoline Synonym
- β-Methylpiperidine Synonym
- (±)-3-Methylpiperidine Synonym
- NSC 66494 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 | 0.86 g/cm³ | CAS Common Chemistry |
| 0.857 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 125 °C | CAS Common Chemistry |
| Canonical SMILES | N1CCCC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H13N/c1-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JEGMWWXJUXDNJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 174-175 °C | CAS Common Chemistry |
| Name | 3-Methylpiperidine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.0059 | RDKit |
| Molar Refractivity | 31.267699999999987 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
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.
External Resources
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MW = 99.18 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13N.
