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29460-92-2

Basic Information
CAS No.: 29460-92-2
Name: 2-ISOBUTYLPYRAZINE
Article Data: 3
Molecular Structure:
Molecular Structure of 29460-92-2 (2-ISOBUTYLPYRAZINE)
Formula: C8H12N2
Molecular Weight: 136.197
Synonyms: Pyrazine,(2-methylpropyl)- (9CI);Pyrazine, isobutyl- (7CI,8CI);2-Isobutylpyrazine;Isobutylpyrazine;
EINECS: 249-647-2
Density: 0.958 g/cm3
Boiling Point: 190.8 °C at 760 mmHg
Flash Point: 70.8 °C
Appearance: liquid
Safety: 24/25
PSA: 25.78000
LogP: 1.67510
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Specification

The IUPAC name of 2-Isobutylpyrazine is 2-(2-methylpropyl)pyrazine. With the CAS registry number 29460-92-2, it is also named as Isobutylpyrazine. The product's EINECS is 249-647-2. It is liquid, which should be stored in cool and dry place. Besides, you should keep container sealed tightly and ensure that the workplaces have good ventilation or exhaust. In addition, its molecular formula is C8H12N2 and molecular weight is 136.19. Moreover, this chemical is used as food flavor. When you are using this chemical, please avoid contact with skin and eyes. 

The other characteristics of 2-Isobutylpyrazine can be summarized as: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.53; (6)ACD/BCF (pH 7.4): 9.53; (7)ACD/KOC (pH 5.5): 174.73; (8)ACD/KOC (pH 7.4): 174.75; (9)H bond acceptors: 2; (10)H bond donors: 0; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 25.78 Å2; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 41.2 cm3; (15)Molar Volume: 142 cm3; (16)Polarizability: 16.33×10-24cm3; (17)Surface Tension: 36.4 dyne/cm; (18)Density: 0.958 g/cm3; (19)Flash Point: 70.8 °C; (20)Enthalpy of Vaporization: 40.95 kJ/mol; (21)Boiling Point: 190.8 °C at 760 mmHg; (22)Vapour Pressure: 0.736 mmHg at 25 °C.

Preparation of 2-Isobutylpyrazine: this chemical can be prepared by 3-methyl-butyric acid and pyrazine.



This reaction needs ammonium persulfate, H2SO4, AgNO3 and H2O to heating. The reaction time is 2 hours.

People can use the following data to convert to the molecule structure.
SMILES:n1ccnc(c1)CC(C)C
InChI:InChI=1/C8H12N2/c1-7(2)5-8-6-9-3-4-10-8/h3-4,6-7H,5H2,1-2H3
InChIKey:YAIMUUJMEBJXAA-UHFFFAOYAN
Std. InChI:InChI=1S/C8H12N2/c1-7(2)5-8-6-9-3-4-10-8/h3-4,6-7H,5H2,1-2H3
Std. InChIKey:YAIMUUJMEBJXAA-UHFFFAOYSA-N