isopropenyl pyrazine
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IUPAC name :2-prop-1-en-2-ylpyrazine
InChI :InChI=1/C7H8N2/c1-6(2)7-5-8-3-4-9-7/h3-5H,1H2,2H3
InChIKey :JMKUTMOIKCXELD-UHFFFAOYAM
SMILES :CC(=C)C1=NC=CN=C1
cas number :38713-41-6
fema number :3296
coe number :11341
fl. number :14.052
molar refractivity :36.63 ± 0.3 cm3
parachor :300.6 ± 4.0 cm3
index of refraction :1.513 ± 0.02
surface tension :37.2 ± 3.0 dyne/cm
density :0.987 ± 0.06 g/cm3
polarizability :14.52 ± 0.5 10-24cm3
XlogP : 0.80
molecular weight : 120.1518200 (IUPAC)
formula :C7 H8 N2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Frutarom :2-ISOPROPENYLPYRAZINE
1% in PG, NI, Kosher
Odor:  Chocolate, Nutty, Roast
organoleptics :
odor type :caramellic
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in dipropylene glycol.  		caramellic chocolate nutty roasted
properties :
appearence :colorless to pale orange clear liquid
assay : 92.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.02200 to 1.03200 @ 20.00 °C.
pounds per gallon - calc. : 8.514 to 8.597
refractive index :1.54000 to 1.55000 @ 20.00 °C.
boiling point : 190.00 to 200.00 °C. @ 760.00 mm Hg
flash point : 125.00  °F.  TCC  ( 51.67 °C. )
logP (o/w) : 1.14
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.012 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :400 (μg/person/day)
Threshold of concern :540 (μg/person/day)
 
recommendation for isopropenyl pyrazine usage levels up to :
  0.0500 % in the fragrance concentrate.
recommendation for isopropenyl pyrazine usage levels up to :
  10.0000 ppm in the flavor.
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFFA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 0.400002.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 0.100000.50000
Edible ices, including sherbet and sorbet (03.0) : 0.400002.00000
Processed fruit (04.1) : 0.400002.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 1.000005.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 0.200001.00000
Bakery wares (07.0) : 2.0000010.00000
Meat and meat products, including poultry and game (08.0) : 0.200001.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 0.200001.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 0.400000.50000
Foodstuffs intended for particular nutritional uses (13.0) : 0.200001.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 0.200001.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 1.000005.00000
Ready-to-eat savouries (15.0) : 1.000005.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 0.200001.00000
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1993
 
WGK Germany :3
 
 
 
 2-prop-1-en-2-ylpyrazine
chemidplus :038713416
EPA Substance Registry Services :38713-41-6
references :
 2-prop-1-en-2-ylpyrazine
fl. number :14.052
NIST Chemistry WebBook :273613327
pubchem :205083
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 caramel pyrazine
(1-methyl ethenyl) pyrazine
2-1-methyl vinyl pyrazine
2-alpha-methyl vinyl pyrazine
2-(1-methyl vinyl) pyrazine
2-prop-1-en-2-ylpyrazine
2-isopropenyl pyrazine
2-isopropenyl-1,4-diazine
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 acetyl pyrroline
2-acetyl thiazole
2-acetyl-3-methyl pyrazine
 butyl laurate
2(4)-isobutyl-4(2),6-dimethyl dihydro-4H-1,3,5-dithiazine
 cedrenyl acetate
 chocolate pyrazine A
 chocolate pyrazine B
 cocoa hexenal
 cocoa pyrazine
3,6-cocoa pyrazine
6,7-dihydro-2,3-dimethyl-5H-cyclopentapyrazine
 dimethyl dihydrocyclopentapyrazine
2,3-dimethyl pyrazine
2,5-dimethyl pyrazine
2,5-dimethyl thiazole
4,5-dimethyl thiazole
2-ethoxythiazole
2-ethyl pyrazine
 filbert heptenone
 filbert pyrazine
 furfuryl thioacetate
2-heptyl furan
2-methoxy-3-methyl pyrazine
2-methoxy-4-vinyl phenol
 methyl 2-(methyl thio) acetate
2-methyl pyrazine
2-methyl thio-3,5 or 6-methyl pyrazine
 nutty pyrazine
 nutty quinoxaline
 peanut dithiazine
2-propionyl-2-thiazoline
 sulfuryl butyrate
 sulfuryl decanoate
 sulfuryl formate
 sulfuryl hexanoate
 sulfuryl isobutyrate
 sulfuryl octanoate
 sulfuryl propionate
2,3,5-trimethyl pyrazine
(odor and/or flavor) used in :
 burnt
 butter rum
 butterscotch
 chocolate cocoa
 maple
 nut peanut
natural occurrence in :
malt - 0.11 mg/kg
peanut roasted peanut



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