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1,2,3,6-Tetrahydropyridine
CAS: 694-05-3 | C5H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
694-05-3
Molecular Formula:
C5H9N
Molecular Mass:
83.13 g/mol
Names and Synonyms:
1,2,3,6-Tetrahydropyridine
Pyridine, 1,2,3,6-tetrahydro-
1,2,3,6-Tetrahydropyridine
1,2,5,6-Tetrahydropyridine
Δ3-Piperidine
NSC 65443
3,6-Dihydro-2H-pyridine
Identifiers:
SMILES:
C1=CCNCC1
InChI:
InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2
Key Properties
Boiling Point
108 °C
CAS Common Chemistry
Melting Point
-48 °C
CAS Common Chemistry
Density
0.92 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 | 83.13 g/mol | CAS Common Chemistry |
| 83.134 g/mol | RDKit | |
| 83.073499288 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9153 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 108 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CCCNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FTAHXMZRJCZXDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -48 °C | CAS Common Chemistry |
| Name | 1,2,3,6-Tetrahydropyridine | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.5359 | RDKit |
| Molar Refractivity | 26.62669999999999 | RDKit |
