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Molecule
1,2,3,6-Tetrahydropyridine
CAS: 694-05-3 · C5H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 694-05-3
- Molecular Formula
- C5H9N
- Molecular Mass
- 83.13 g/mol
Identifiers
CAS Registry Number
694-05-3
SMILES
C1=CCNCC1
InChI Key
FTAHXMZRJCZXDL-UHFFFAOYSA-N
InChI
InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2
Names and Synonyms
- 1,2,3,6-Tetrahydropyridine Systematic Name
- Pyridine, 1,2,3,6-tetrahydro- Synonym
- 1,2,3,6-Tetrahydropyridine Synonym
- 1,2,5,6-Tetrahydropyridine Synonym
- Δ3-Piperidine Synonym
- NSC 65443 Synonym
- 3,6-Dihydro-2H-pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 83.13 g/mol | CAS Common Chemistry |
| 83.134 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9153 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 83.073499288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
80
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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 = 83.13 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9N.
