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Molecule
4-(1-Butylpentyl)Pyridine
CAS: 2961-47-9 · C14H23N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2961-47-9
- Molecular Formula
- C14H23N
- Molecular Mass
- 205.35 g/mol
Identifiers
CAS Registry Number
2961-47-9
SMILES
CCCCC(CCCC)c1ccncc1
InChI Key
ATCGHKBXRIOBDX-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(1-Butylpentyl)Pyridine Synonym
- Pyridine, 4-(1-butylpentyl)- Synonym
- 4-(1-Butylpentyl)pyridine Synonym
- 4-(5-Nonyl)pyridine Synonym
- 5-(4-Pyridyl)nonane Synonym
- 4-(Nonan-5-yl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.35 g/mol | CAS Common Chemistry |
| 205.34500000000003 g/mol | RDKit | |
| 205.345 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 4.545600000000004 | RDKit |
| 4.5456 | RDKit | |
| Molar Refractivity | 66.02800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6429 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 205.183049736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 205.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H23N.
