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4-(1-Butylpentyl)Pyridine
CAS: 2961-47-9 | C14H23N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2961-47-9
Molecular Formula:
C14H23N
Molecular Mass:
205.35 g/mol
Names and Synonyms:
4-(1-Butylpentyl)Pyridine
Pyridine, 4-(1-butylpentyl)-
4-(1-Butylpentyl)pyridine
4-(5-Nonyl)pyridine
5-(4-Pyridyl)nonane
4-(Nonan-5-yl)pyridine
Identifiers:
SMILES:
CCCCC(CCCC)c1ccncc1
InChI:
InChI=1S/C14H23N/c1-3-5-7-13(8-6-4-2)14-9-11-15-12-10-14/h9-13H,3-8H2,1-2H3
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 | 205.35 g/mol | CAS Common Chemistry |
| 205.34500000000003 g/mol | RDKit | |
| 205.183049736 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC(=CC1)C(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H23N/c1-3-5-7-13(8-6-4-2)14-9-11-15-12-10-14/h9-13H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ATCGHKBXRIOBDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(1-Butylpentyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 4.545600000000004 | RDKit |
| Molar Refractivity | 66.02800000000005 | RDKit |
