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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 Weight:
83.134 g/mol
Names and Synonyms:
1,2,3,6-Tetrahydropyridine
Common Name
3,6-Dihydro-2H-pyridine
Synonym
NSC 65443
Synonym
Δ3-Piperidine
Synonym
1,2,5,6-Tetrahydropyridine
Synonym
1,2,3,6-Tetrahydropyridine
Synonym
Pyridine, 1,2,3,6-tetrahydro-
Synonym
Identifiers:
SMILES:
C1=CCNCC1
InChI:
InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 83.134 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 83.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.5359 | RDKit |
| molecular_mass | 83.13 g/mol | Legacy Database |
| density | 0.92 g/cm³ | Legacy Database |
| cas-boiling-point | 108 °C None | Legacy Database |
| cas-canonical-smile | C1=CCCNC1 None | Legacy Database |
| cas-density | 0.9153 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FTAHXMZRJCZXDL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -48 °C None | Legacy Database |
| cas-name | 1,2,3,6-Tetrahydropyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.62669999999999 | RDKit |