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| CAS No.: | 539-32-2 |
|---|---|
| Name: | 3-Butylpyridine |
| Molecular Structure: | |
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| Formula: | C9H13N |
| Molecular Weight: | 135.209 |
| Synonyms: | 1-(3-Pyridyl)butane;3-n-Butylpyridine;Pyridine, 3-butyl-; |
| EINECS: | 208-715-1 |
| Density: | 0.91 g/cm3 |
| Melting Point: | 31.33°C (estimate) |
| Boiling Point: | 206.3 °C at 760 mmHg |
| Flash Point: | 78.9 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
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Reported in EPA TSCA Inventory.
Specification
This product is an organic compound with the formula C9H13N. The systematic name of this chemical is 3-Butylpyridine. It belongs to the product categories of Heterocyclic Compounds; C9 to C46; Heterocyclic Building Blocks; Pyridines. Its EINECS number is 208-715-1. With the CAS registry number 539-32-2, it is also named as Pyridine, 3-butyl-. In addition, the molecular weight is 135.21. It should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from heat and fire.
Physical properties of 3-Butylpyridine are: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.45; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 35.68; (6)ACD/BCF (pH 7.4): 75.29; (7)ACD/KOC (pH 5.5): 362.12; (8)ACD/KOC (pH 7.4): 764.23; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 12.89 Å2; (13)Index of Refraction: 1.493; (14)Molar Refractivity: 43.15 cm3; (15)Molar Volume: 148.4 cm3; (16)Polarizability: 17.1×10-24cm3; (17)Surface Tension: 33.6 dyne/cm; (18)Density: 0.91 g/cm3; (19)Flash Point: 78.9 °C; (20)Enthalpy of Vaporization: 42.45 kJ/mol; (21)Boiling Point: 206.3 °C at 760 mmHg; (22)Vapour Pressure: 0.343 mmHg at 25°C.
Preparation of 3-Butylpyridine: this chemical can be prepared by [1,2,3]triazine and 1-hex-1-enyl-pyrrolidine at the temperature of 90 °C. This reaction will need reagent ZnBr2 and solvent CHCl3 with the reaction time of 2 hours. The yield is about 82%.
![3-Butylpyridine can be prepared by [1,2,3]triazine and 1-hex-1-enyl-pyrrolidine at the temperature of 90 °C](/UserFilesUpload/Preparation of 3-Butylpyridine.jpg)
Uses of 3-Butylpyridine: it can be used to produce 3-butylpyridinium 1-dicyanomethylide at the temperature of 0 °C. It will need solvent tetrahydrofuran with the reaction time of 20 hours. The yield is about 100%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: n1cccc(c1)CCCC
(2)Std. InChI: InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3
(3)Std. InChIKey: QSNMFWFDOFQASV-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 270mg/kg (270mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 88, Pg. 82, 1946. | |
| mouse | LD50 | intravenous | 59mg/kg (59mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 88, Pg. 82, 1946. |