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2-Pentylpyridine
CAS: 2294-76-0 | C10H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2294-76-0
Molecular Formula:
C10H15N
Molecular Weight:
149.237 g/mol
Names and Synonyms:
2-Pentylpyridine
NSC 4693
2-Pentylpyridine
Pyridine, 2-pentyl-
Identifiers:
SMILES:
CCCCCc1ccccn1
InChI:
InChI=1S/C10H15N/c1-2-3-4-7-10-8-5-6-9-11-10/h5-6,8-9H,2-4,7H2,1H3
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 | 149.237 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.12044948 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.814300000000001 | RDKit |
| molecular_mass | 149.24 g/mol | Legacy Database |
| density | 0.90 g/cm³ | Legacy Database |
| cas-boiling-point | 206.5-207.0 °C None | Legacy Database |
| cas-canonical-smile | N=1C=CC=CC1CCCCC None | Legacy Database |
| cas-density | 0.9016 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H15N/c1-2-3-4-7-10-8-5-6-9-11-10/h5-6,8-9H,2-4,7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HSDXVAOHEOSTFZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Pentylpyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 47.46600000000004 | RDKit |
