2-mercaptomethyl pyrazine
 
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IUPAC name :pyrazin-2-ylmethanethiol
InChI :InChI=1/C5H6N2S/c8-4-5-3-6-1-2-7-5/h1-3,8H,4H2
InChIKey :VQFGDOHENLRPFB-UHFFFAOYAP
SMILES :C1=CN=C(C=N1)CS
cas number :59021-02-2
beilstein number :0878425
fema number :3299
coe number :11502
jecfa number :794
fl. number :14.053
molar refractivity :35.24 ± 0.3 cm3
parachor :284.2 ± 4.0 cm3
index of refraction :1.577 ± 0.02
surface tension :51.2 ± 3.0 dyne/cm
density :1.187 ± 0.06 g/cm3
polarizability :13.97 ± 0.5 10-24cm3
xlogp : 0.50
molecular weight : 126.1795400
formula :C5 H6 N2 S
 
 
export tariff code :unspecified
fda reg :unspecified
 
 

organoleptics :
odor type :caramellic
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in propylene glycol.  
roasted in sugar syrup meaty

properties :
appearence :colorless to yellow clear liquid
assay : 98.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.14800 - 1.15600 @ 25.00 °C.
pounds per gallon - calc. : 9.553 to 9.619
refractive index :1.54800 - 1.56000 @ 20.00 °C.
boiling point : 44.00 - 45.00 °C. @ 0.07 mm Hg
boiling point : 94.00 °C. @ 10.00 mm Hg
logp : 0.24

safety :
Oral Toxicity(LD50) : Gavage-Rat   [sex: M,F]  2100.00  mg/kg    (Burdock & Ford, 1990b)
Dermal Toxicity(LD50) : Not determined
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.01 (μg/capita/day)
  
flash point ( Deg. F. ) : 140.00  °F.  TCC  ( 60.00 °C. )
  
recommendation for 2-mercaptomethyl pyrazine usage levels up to :
 not for fragrance use.
  
recommendation for 2-mercaptomethyl pyrazine usage levels up to :
  10.0000 ppm in the flavor.
  

safety links :
chemidplus :059021022
epa-srs :59021-02-2
  

other :
 

references :
jecfa number :794
fl. number :14.053
pubchem :198657
  
synonyms :
2-mercaptomethyl pyrazine
 pyrazin-2-yl methane thiol
 pyrazine methane thiol
 pyrazinyl methyl mercaptan
soluble in :
 alcohol
 water
(odor and/or flavor) blends with :
1,2-butane dithiol
2,6-dimethyl thiophenol
3,7-dimethyl-2,6-octadien-1-yl cyclopropyl carboxamide
(Z+E)-2,5-dimethyl-3-tetrahydrofuran thiol
(Z+E)-2,5-dimethyl-3-thioacetoxytetrahydrofuran
2,5-dimethyl-3-thiofuroyl furan
1,1-ethane dithiol 1% in ethanol
(R*,S*)-2-mercapto-3-butanol
2-mercapto-3-pentanone
2-methyl-1-methyl thio-2-butene
2-methyl-3-(methyl thio) pyrazine
bis(2-methyl-3-furyl) disulfide
S-(2-methyl-3-furyl) ethane thioate
3-((2-methyl-3-furyl)thio)-4-heptanone
 nutty thiazole
 propyl 2-mercaptopropionate
2-pyridinyl methane thiol
 roasted butanol
 thialdine
(odor and/or flavor) used in :
 meat
 roasted
natural occurrence in :
not found in nature



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