3-METHYLCROTONONITRILE

The 2-Butenenitrile,3-methyl-, with the CAS registry number of 4786-24-7, is also known as 3-Methylbut-2-enenitrile. Its EINECS registry number is 225-336-7. This chemical's molecular formula is C₅H₇N and molecular weight is 81.12. What's more, its IUPAC name is 3-Methylbut-2-enenitrile.

Physical properties about the 2-Butenenitrile,3-methyl- are: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.26; (4)ACD/LogD (pH 7.4): 1.26; (5)ACD/BCF (pH 5.5): 5.38; (6)ACD/BCF (pH 7.4): 5.38; (7)ACD/KOC (pH 5.5): 116.07; (8)ACD/KOC (pH 7.4): 116.07; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å²; (13)Index of Refraction: 1.425; (14)Molar Refractivity: 25.02 cm³; (15)Molar Volume: 97.8 cm³; (16)Surface Tension: 26.8 dyne/cm; (17)Density: 0.828 g/cm³; (18)Flash Point: 27.6 °C; (19)Enthalpy of Vaporization: 36.16 kJ/mol; (20)Boiling Point: 123.6 °C at 760 mmHg; (21)Vapour Pressure: 13.2 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of 1-Chloro-2-methyl-propene with Hydrocyanic acid. The reaction needs reagents CoCl₂, hydrogen, KOH and solvent H₂O. The reaction time is 1 h with reaction temperature of 45 °C. The yield is about 92 %.

Uses: it is used to produce other chemicals. For example, it is used to produce 2-Methyl-6-methylene-octa-2,7-dien-4-one. This reaction needs reagent zinc-silver. Meanwhile, it needs solvent Tetrahydrofuran. The reaction time is 18 h with reaction temperature of 20 °C. The yield is about 70 %.

You can still convert the following datas into molecular structure:
(1) SMILES: N#C\C=C(/C)C
(2) InChI: InChI=1/C5H7N/c1-5(2)3-4-6/h3H,1-2H3
(3) InChIKey: AUGKLUNRHYPDAM-UHFFFAOYAR