hexanenitrile
hexanenitrile
CAS: 628-73-9
Molecular Formula: C6H11N
hexanenitrile - Names and Identifiers
| Name | hexanenitrile |
| Synonyms | CAPRONITRILE Amyl cyanide PENTYLCYANIDE HEXANONITRILE HEXANENITRILE hexanenitrile 1-CYANOPENTANE CAPROIC NITRILE HEXANOIC ACID NITRILE |
| CAS | 628-73-9 |
| EINECS | 211-052-0 |
| InChI | InChI=1/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3 |
hexanenitrile - Physico-chemical Properties
| Molecular Formula | C6H11N |
| Molar Mass | 97.1582 |
| Density | 0.803g/cm3 |
| Melting Point | -80℃ |
| Boling Point | 164.5°C at 760 mmHg |
| Flash Point | 43.3°C |
| Vapor Presure | 1.96mmHg at 25°C |
| Refractive Index | 1.406 |
| Physical and Chemical Properties | Chemical colorless liquid. Dissolution point -80.3 ℃, boiling point 163.6 ℃,47.2 ℃(1.33kPa), relative density 0.8051(20/4 ℃), refractive index 1.4068, flash point 43 ℃. Soluble in ethanol and ether, very slightly soluble in water. |
| Use | Uses for organic synthesis. |
hexanenitrile - Risk and Safety
| Hazard Symbols | Xn - Harmful |
| Risk Codes | R10 - Flammable R22 - Harmful if swallowed R36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S36/37 - Wear suitable protective clothing and gloves. |
| UN IDs | UN 1993 |
hexanenitrile - Upstream Downstream Industry
hexanenitrile - Security information
| dangerous goods mark | Xn |
| hazard category code | 10-22-36/37/38 |
| safety instructions | 36/37 |
| dangerous goods transport number | UN 1993 3/PG 3 |
| WGK Germany | 3 |
| RTECS number | MO3900000 |
| HazardClass | 3.2 |
| PackingGroup | III |
Last Update：2024-04-10 22:29:15
hexanenitrile - Uses and synthesis methods
application
Nitrile belongs to nitrile compounds and is an important precursor compound for many products, such as polyamide, pigments and dyes, drugs, agricultural products, etc. Recently, the application of nitrile compounds in the perfume industry has developed rapidly. It has the advantages of long-lasting aroma, stable performance and non-irritation, and has become a major category of new synthetic fragrances. Cyano groups in nitrile compounds are easily converted into other functional groups, such as carboxylic acids, amides, aldehydes, primary amines, etc., which are widely used in the total synthesis of natural products.
Preparation
nitrogen protection, anhydrous acetonitrile (10mL), dimethyl sulfoxide (0.03mmol,2.5mg,0.01equiv), n-caproamide (3mmol,345mg,1.0equiv) and triethylamine (1.04mL,7.5mmol,2.5equiv) are added in sequence into a 100mL three-mouth flask equipped with a thermometer, and oxalyl chloride (0.31mL,3.6mmol) is slowly added with a constant pressure, 1.2equiv) anhydrous acetonitrile (5mL) solution. After dropping, continue to stir for 40min, filter, spin dry the filtrate, add distilled water (15mL), extract with ethyl acetate (3x10mL), combine organic phases, wash with saturated sodium chloride aqueous solution (30mL), and dry with anhydrous sodium sulfate. Filtration, spin-evaporation to remove the solvent to obtain crude product, and column chromatography separation and purification (petroleum ether/ethyl acetate = 9: 1) to obtain n-caproonitrile 233mg with a yield of 80%.
production method
It is obtained by the reaction of n-hexamide and thionyl chloride. The n-acetamide and the newly steamed thionyl chloride reflux reaction for 1h, when the hydrogen chloride no longer escape sharply, the reaction liquid atmospheric pressure to remove excess thionyl chloride, cooling, add no water ether extraction. The ether extract was taken to evaporate the ether, and the obtained product was distilled. The fraction at 161-163 ℃ was collected to obtain hexonitrile with a 86% yield.
category
toxic substances
toxicity classification
High toxicity
acute toxicity
oral-mouse LD50:463 mg/kg
flammability hazard characteristics
Open flame is combustible; combustion releases toxic nitrogen oxides and cyanide smoke
storage and transportation features
The warehouse is ventilated and dry at low temperature; stored separately from acids, oxidants, and food additives
fire extinguishing agent
dry powder, foam, carbon dioxide, sand.
Last Update：2024-04-10 22:29:15
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View History
Raw Materials for hexanenitrile
Downstream Products for hexanenitrile
Hexanoic acid
alpha-butyl-alpha-phenyl-1H-imidazole-1-propiononitrile
Tetrachlorophthalimide
DI-N-HEXYLAMINE
Hexylamine
alpha-butyl-alpha-phenyl-1H-imidazole-1-propiononitrile
Tetrachlorophthalimide
DI-N-HEXYLAMINE
Hexylamine