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| CAS No.: | 5048-25-9 |
|---|---|
| Name: | 6-Heptenenitrile |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C7H11N |
| Molecular Weight: | 109.171 |
| Synonyms: | 6-Cyanohex-1-ene; |
| Density: | 0.819 g/cm3 |
| Boiling Point: | 197 °C at 760 mmHg |
| Flash Point: | 79.4 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-43 |
| Safety: | 36 |
| PSA: | 23.79000 |
| LogP: | 2.25638 |
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Specification
The 6-Heptenenitrile, with the CAS registry number 5048-25-9, is also known as Hept-6-enenitrile 97%. It belongs to the product categories of C6 to C7; Cyanides/Nitriles; Nitrogen Compounds. This chemical's molecular formula is C7H11N and molecular weight is 109.17. Its systematic name is called hept-6-enenitrile. What's more, the product should be sealed and stored in cool and dry place.
Physical properties of 6-Heptenenitrile: (1)ACD/LogP: 1.77; (2)ACD/LogD (pH 5.5): 1.77; (3)ACD/LogD (pH 7.4): 1.77; (4)ACD/BCF (pH 5.5): 13; (5)ACD/BCF (pH 7.4): 13; (6)ACD/KOC (pH 5.5): 218.25; (7)ACD/KOC (pH 7.4): 218.25; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.428; (11)Molar Refractivity: 34.11 cm3; (12)Molar Volume: 132.5 cm3; (13)Surface Tension: 29.1 dyne/cm; (14)Density: 0.823 g/cm3; (15)Flash Point: 79.4 °C; (16)Enthalpy of Vaporization: 43.32 kJ/mol; (17)Boiling Point: 197 °C at 760 mmHg; (18)Vapour Pressure: 0.386 mmHg at 25°C.
Preparation of 6-Heptenenitrile: this chemical can be prepared by 2-tributylstannanylmethyl-cyclohexanone oxime. This reaction will need reagents SOCl2, pyridine and solvent CH2Cl2. The reaction temperature is 0 °C. The yield is about 89%.
Uses of 6-Heptenenitrile: it can be used to produce 5-oxiranyl-pentanenitrile at temperature of 20 °C. This reaction will need reagents bis(trimethylsilyl) peroxide, Re2O7, H2O and solvent CH2Cl2 with reaction time of 18 hours. The yield is about 92%.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is harmful if swallowed. In addition, it may cause sensitisation by skin contact. It is irritating to eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CCCCC\C=C
(2)InChI: InChI=1/C7H11N/c1-2-3-4-5-6-7-8/h2H,1,3-6H2
(3)InChIKey: ZLWQKLRMIQIHKQ-UHFFFAOYAY