2-methyl thio-3,5 or 6-methyl pyrazine
 
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IUPAC name :2-methyl-3-methylsulfanylpyrazine
InChI :InChI=1/C6H8N2S/c1-9-5-6-4-7-2-3-8-6/h2-4H,5H2,1H3
InChIKey :PNGHTEYYARFCTE-UHFFFAOYAU
SMILES :CSCC1=NC=CN=C1
(EINECS) number :267-918-3
cas number :67952-65-2
fema number :3208
coe number :2290
jecfa number :797
fl. number :14.035
molar refractivity :39.98 ± 0.3 cm3
parachor :322.8 ± 4.0 cm3
index of refraction :1.565 ± 0.02
surface tension :47.9 ± 3.0 dyne/cm
density :1.143 ± 0.06 g/cm3
polarizability :15.84 ± 0.5 10-24cm3
xlogp : 1.10
molecular weight : 140.2061200
formula :C6 H8 N2 S
 
 
IUPAC name :2-methyl-3-methylsulfanylpyrazine
InChI :InChI=1/C6H8N2S/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3
InChIKey :PPPFFGVGWFKTHX-UHFFFAOYAP
SMILES :CC1=NC=CN=C1SC
(EINECS) number :220-736-8
cas number :2882-20-4
fema number :3208
coe number :2290
fl. number :14.128
molar refractivity :39.61 ± 0.4 cm3
parachor :325.4 ± 6.0 cm3
index of refraction :1.562 ± 0.03
surface tension :50.4 ± 5.0 dyne/cm
density :1.14 ± 0.1 g/cm3
polarizability :15.70 ± 0.5 10-24cm3
xlogp : 1.10
molecular weight : 140.2061200
formula :C6 H8 N2 S
BioActivity Analysis :130930
 
 
IUPAC name :2-methyl-5-methylsulfanylpyrazine
InChI :InChI=1/C6H8N2S/c1-5-3-8-6(9-2)4-7-5/h3-4H,1-2H3
InChIKey :DNBQBSWEJGAAIY-UHFFFAOYAM
SMILES :CC1=CN=C(C=N1)SC
cas number :2884-14-2
fema number :3208
coe number :2290
molar refractivity :39.61 ± 0.4 cm3
parachor :325.4 ± 6.0 cm3
index of refraction :1.562 ± 0.03
surface tension :50.4 ± 5.0 dyne/cm
density :1.14 ± 0.1 g/cm3
polarizability :15.70 ± 0.5 10-24cm3
xlogp : 1.10
molecular weight : 140.2061200
formula :C6 H8 N2 S
 
 
IUPAC name :2-methyl-6-methylsulfanylpyrazine
InChI :InChI=1/C6H8N2S/c1-5-3-7-4-6(8-5)9-2/h3-4H,1-2H3
InChIKey :UWZQTYQYHJLIRS-UHFFFAOYAF
SMILES :CC1=CN=CC(=N1)SC
cas number :2884-13-1
coe number :2290
molar refractivity :39.61 ± 0.4 cm3
parachor :325.4 ± 6.0 cm3
index of refraction :1.562 ± 0.03
surface tension :50.4 ± 5.0 dyne/cm
density :1.14 ± 0.1 g/cm3
polarizability :15.70 ± 0.5 10-24cm3
xlogp : 1.10
molecular weight : 140.2061200
formula :C6 H8 N2 S
 
 
export tariff code :2933.90
fda reg :unspecified
 
Suppliers :
Cargill - Alfrebro :2-METHYLTHIO-3(5)-METHYL PYRAZINE
Kosher
Fontarome Chemical :2-METHYLTHIO-3(or 5)-METHYLPYRAZINE
Oxford Chemicals Ltd :2-METHYLTHIO-3(5/6)-METHYLPYRAZINE
≥99.00% (sum of isomers), Kosher
Sigma-Aldrich-SAFC :(Methylthio)methylpyrazine
≥98%, mixture of isomers, Kosher, FG
Treatt :2-Methylthio-3 (5/6)-methylpyrazine
organoleptics :
odor type :nutty
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in dipropylene glycol.  		nutty earthy peanut musty coffee vegetable
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :1.14100 to 1.15000 @ 25.00 °C.
pounds per gallon - calc. : 9.494 to 9.569
refractive index :1.58000 to 1.58500 @ 20.00 °C.
boiling point : 86.00 °C. @ 10.00 mm Hg
boiling point : 210.00 to 211.00 °C. @ 760.00 mm Hg
logp : 1.72
safety :
most important hazard(s) : Xn - Harmful.
Oral Toxicity(LD50) : Gavage-Rat    1970.00  mg/kg    (Posternak et al., 1975)
Dermal Toxicity(LD50) : Not determined
Maximised Survey-derived Daily Intakes (MSDI-EU) :6.30 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :13.00 (μg/capita/day)
flash point ( Deg. F. ) : 193.00  °F.  TCC  ( 89.44 °C. )
recommendation for 2-methyl thio-3,5 or 6-methyl pyrazine usage levels up to :
 not for fragrance use.
recommendation for 2-methyl thio-3,5 or 6-methyl pyrazine usage levels up to :
  10.0000 ppm in the flavor.
safety links :
 
 
(EINECS) number :267-918-3
RTECS :UQ3900000 for 67952-65-2
chemidplus :059021033
EPA Substance Registry Services :67952-65-2
NLM Chemical Carcinogenesis Research Information System :67952-65-2
NLM Developmental and Reproductive Toxicity :67952-65-2
NLM Env. Mutagen Info. Center :67952-65-2
NLM GENetic TOXicology :67952-65-2
 
 
(EINECS) number :220-736-8
chemidplus :002882204
EPA Substance Registry Services :2882-20-4
NLM Chemical Carcinogenesis Research Information System :2882-20-4
NLM Developmental and Reproductive Toxicity :2882-20-4
NLM Env. Mutagen Info. Center :2882-20-4
NLM GENetic TOXicology :2882-20-4
dtp/nci :222757
 
 
chemidplus :2884-14-2
EPA Substance Registry Services :2884-14-2
NLM Chemical Carcinogenesis Research Information System :2884-14-2
NLM Developmental and Reproductive Toxicity :2884-14-2
NLM Env. Mutagen Info. Center :2884-14-2
NLM GENetic TOXicology :2884-14-2
 
 
chemidplus :2884-13-1
EPA Substance Registry Services :2884-13-1
NLM Chemical Carcinogenesis Research Information System :2884-13-1
NLM Developmental and Reproductive Toxicity :2884-13-1
NLM Env. Mutagen Info. Center :2884-13-1
NLM GENetic TOXicology :2884-13-1
EPI System :view
other :
references :
jecfa number :797
fl. number :14.035
pubchem :678336
fl. number :14.128
pubchem :218365
NIST Chemistry WebBook :2323509234
pubchem :10548598
NIST Chemistry WebBook :3706854043
pubchem :10517179
NIST Chemistry WebBook :2784851903
synonyms :
 methyl 3,5 or 6-methyl thiopyrazine
2-methyl thio-3,5 or 6-methyl pyrazine
3(5 or 6)-(methyl thio)-2-methyl pyrazine
(methyl thio)-3,5 or 6-methyl pyrazine
2-(methyl thio)-3(5 or 6)methyl pyrazine
2-methyl-3,(5 or 6)-methyl thiopyrazine
 methyl-3,5 or 6-(methyl thio) pyrazine
 popcorn thiopyrazine
soluble in :
 alcohol
 dipropylene glycol
insoluble in :
 water
(odor and/or flavor) blends with :
2-acetyl pyrazine
2-acetyl pyridine
3-acetyl pyridine
 acetyl pyrroline
2-acetyl thiazole
2-acetyl-3-ethyl pyrazine
2-acetyl-3-methyl pyrazine
2-acetyl-3,5-dimethyl pyrazine
2-acetyl-3,5(or 6)-dimethyl pyrazine
2-acetyl-5-methyl pyrazine
2-acetyl-6-methyl pyrazine
(E)-aconitic acid
 butyl laurate
2-isobutyl-3,(5 and 6)-dimethyl pyrazine
2(4)-isobutyl-4(2),6-dimethyl dihydro-4H-1,3,5-dithiazine
 butyrophenone
 cedrenyl acetate
 chocolate pyrazine A
 chocolate pyrazine B
 cocoa hexenal
 cocoa pyrazine
3,6-cocoa pyrazine
 coconut naphthalenone
2,5-diethyl-3-methyl pyrazine
6,7-dihydro-2,3-dimethyl-5H-cyclopentapyrazine
2,5-dihydroxy-1,4-dithiane
 dimethyl dihydrocyclopentapyrazine
2,3-dimethyl pyrazine
2,5-dimethyl pyrazine
2,5-dimethyl thiazole
4,5-dimethyl thiazole
4,5-dimethyl-2-ethyl thiazole
2-ethoxythiazole
 ethyl dimethyl pyrazine
2-ethyl pyrazine
 filbert heptenone
 filbert pyrazine
 furfuryl thioacetate
 hazelnut notes
 hazelnut oleoresin
 hazelnut pyrazine
2-heptyl furan
3,4-hexane dione
2-methoxy-3-methyl pyrazine
2-methoxy-4-vinyl phenol
 methyl 2-(methyl thio) acetate
2-methyl pyrazine
2-methyl quinoxaline
5-methyl quinoxaline
2-methyl-3-pentenoic acid
2-methyl-3,(5 or 6)-ethoxypyrazine
 nonyl isovalerate
 nutty pyrazine
 nutty quinoxaline
 peanut dithiazine
 popcorn pyrimidine
2-propionyl pyrrole
2-propionyl thiazole
2-propionyl-2-thiazoline
 sulfuryl butyrate
 sulfuryl decanoate
 sulfuryl formate
 sulfuryl hexanoate
 sulfuryl isobutyrate
 sulfuryl octanoate
 sulfuryl propionate
2,3,5-trimethyl pyrazine
2,4,5-trimethyl thiazole
 whiskey lactone
(odor and/or flavor) used in :
 cabbage
 chocolate cocoa
 coffee
 corn chip
 nut almond
 nut hazelnut
 nut macadamia
 nut peanut
 nut pecan
 popcorn
 straw
natural occurrence in :
not found in nature



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