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| CAS No.: | 625-28-5 |
|---|---|
| Name: | 3-Methylbutanenitrile |
| Article Data: | 89 |
| Molecular Structure: | |
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|
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| Formula: | C5H9 N |
| Molecular Weight: | 83.1332 |
| Synonyms: | Isovaleronitrile(6CI,7CI,8CI); 1-Cyano-2-methylpropane; 3-Methylbutanenitrile;3-Methylbutyronitrile; Isobutyl cyanide; Isopentane nitrile; NSC 148363 |
| EINECS: | 210-884-1 |
| Density: | 0.795 |
| Melting Point: | -100.8°C |
| Boiling Point: | 128-130 ºC (730 mmHg) |
| Flash Point: | 83 ºF |
| Hazard Symbols: |
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| Risk Codes: | R10;R22;R36/37/38 |
| Safety: | A poison by ingestion and parenteral routes. When heated to decomposition it emits toxic fumes of NOx and CN−. See also NITRILES. |
| Transport Information: | UN 1992 |
| PSA: | 23.79000 |
| LogP: | 1.55608 |
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Chemistry
CAS: 625-28-5
EINECS: 210-884-1
Product Categories: C1 to C5 ; Cyanides/Nitriles ; Nitrogen Compounds .
Following is the Molecular Structure of Isovaleronitrile (625-28-5):
SMILES: N#CCC(C)C
InChI: InChI=1/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
InChIKey: QHDRKFYEGYYIIK-UHFFFAOYAJ
Std.InChI: InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
Std.InChIKey: QHDRKFYEGYYIIK-UHFFFAOYSA-N
Molecular Formula: C5H9N
Molecular Weight: 83.13
Boiling Point: 127.3℃ at 760mmHg
Flash Point: 28.3℃
Molar Volume: 104.8cm3
Density: 0.793g/cm3
Index of Refraction: 1.394
Molar Refractivity: 25.08cm3
Surface Tension: 26dyne/cm
Polarizability: 9.94 10-24cm3
Enthalpy of Vaporization: 35.1kJ/mol
Vapour Pressure: 11.2mmHg at 25℃
Uses
Isovaleronitrile (625-28-5) can be used as laboratory reagents and intermediates.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| frog | LDLo | subcutaneous | 3800mg/kg (3800mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE CARDIAC: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 5, Pg. 161, 1899. |
| mouse | LD50 | oral | 233mg/kg (233mg/kg) | Nippon Eiseigaku Zasshi. Japanese Journal of Hygiene. Vol. 39, Pg. 423, 1984. | |
| mouse | LDLo | parenteral | 400mg/kg (400mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 7, Pg. 690, 1955. | |
| rabbit | LDLo | subcutaneous | 43400ug/kg (43.4mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 5, Pg. 161, 1899. |
Consensus Reports
Cyanide and its compounds are on the Community Right-To-Know List. Reported in EPA TSCA Inventory.
Safety Profile
Hazard Codes: 
Xn Harmful.
Risk Statements: 10-22-36/37/38
R10: Flammable.
R22: Harmful if swallowed.
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
RIDADR: UN 1992 3/PG 3
WGK: Germany 3
RTECS: NY1750000
HazardClass: 3.2
PackingGroup: III
A poison by ingestion and parenteral routes.
Specification
Isovaleronitrile (625-28-5),which also can be called for 2-Methylbutane secondary mononitrile ; 2-Methylbutanesecondarymononitrile ; 3-Methyl-butanenitril ; 3-Methyl-butyronitril ; 3-Methylbutyronitrile ; 3-Methyl-butyronitrile ; Butanenitrile,3-methyl- ; Butyronitrile, 2-methyl- .When Isovaleronitrile (625-28-5) was heated,it emits toxic fumes of NOx and CN− .Be attention of this chemical is toxic and it's soluble in water.It's stable at normal temperatures and pressures but incompatible with strong oxidizing agents.