3,5-cocoa pyrazine 13925-07-0

3,5-cocoa pyrazine

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IUPAC name :

2-ethyl-3,5-dimethylpyrazine

InChI :

InChI=1/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3

InChIKey :

JZBCTZLGKSYRSF-UHFFFAOYAR

SMILES :

CCC1=NC=C(N=C1C)C

cas number :	13925-07-0
(EINECS) number :	237-694-1
beilstein number :	0636984
fema number :	3150
coe number :	727
jecfa number :	776
fl. number :	14.024
molar refractivity :	41.63 ± 0.3 cm3
parachor :	347.4 ± 4.0 cm3
index of refraction :	1.501 ± 0.02
surface tension :	36.6 ± 3.0 dyne/cm
density :	0.964 ± 0.06 g/cm3
polarizability :	16.50 ± 0.5 10-24cm3
XlogP :	1.20
XlogP3 :	1.50
molecular weight :	136.1942800 (IUPAC)
formula :	C8 H12 N2
pherobase floral:	view
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Hofmen :

2-Ethyl-3,5-dimethylpyrazine

Penta :

3-ethyl-2,6-dimethyl pyrazine

organoleptics :

odor type :

nutty

odor strength :

high ,
recommend smelling in a 0.10 % solution or less

odor description:
at 0.10 % in dipropylene glycol.

burnt almonds roasted nuts coffee

odor description³ :

Peanut, nutty, caramel, coffee, musty, cocoa, pyrazine and roasted

taste description³ :
at 2.00 ppm.

Sweet, nutty, caramellic, coffee, corn, cocoa and potato

properties :

appearence :

colorless to pale yellow clear liquid

assay :

95.00 to 100.00 % sum of isomers

Food Chemicals Codex Listed :

specific gravity :

0.95500 to 0.96400 @ 20.00 °C.

pounds per gallon - calc. :

7.956 to 8.031

refractive index :

1.50000 to 1.50300 @ 20.00 °C.

boiling point :

180.00 to 182.00 °C. @ 760.00 mm Hg

flash point :

156.00 °F. TCC ( 68.89 °C. )

logP (o/w) :

1.63

safety :

Oral Toxicity(LD50) :

Gavage-Rat [sex: M,F] 504.00 mg/kg
(Posternak et al., 1975)

Oral-Rat 456.00 mg/kg
Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

Maximised Survey-derived Daily Intakes (MSDI-EU) :

1.20 (μg/capita/day)

Maximised Survey-derived Daily Intakes (MSDI-USA) :

0.30 (μg/capita/day)

Category :

flavor and fragrance agents

recommendation for 3,5-cocoa pyrazine fragrance usage levels up to :

0.1000 % in the fragrance concentrate.

recommendation for 3,5-cocoa pyrazine flavor usage levels up to :

10.0000 ppm in the flavor.

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

2-ethyl-3,5-dimethylpyrazine

(EINECS) number :

237-694-1

chemidplus :

013925070

EPA Substance Registry Services :

13925-07-0

references :

2-ethyl-3,5-dimethylpyrazine

fl. number :

14.024

jecfa number :

776

NIST Chemistry WebBook :

pubchem :

Cosmetics :

Cosmetic uses :

perfuming agents

other :

reference :

Mosciano, Gerard P&F 22, No. 5, 67, (1997)³

CosIng :

cosmetic data

VCF-Online:

VCF Volatile Compounds in Food

FDA Everything Added to Food in the United States (EAFUS)

View

synonyms :
3,5-	cocoa pyrazine
2,6-	dimethyl-3-ethyl pyrazine
2-	ethyl-3,5-dimethyl pyrazine
3-	ethyl-2,6-dimethyl pyrazine
2-	ethyl-3,5-dimethylpyrazine
soluble in :
	alcohol
	water
potential blenders : note
2-	acetyl pyrazine	FL/FR
2-	acetyl-3,4,5,6-tetrahydropyridine	FL
	benzyl disulfide	FL
	butyl laurate	FL/FR
	butyl levulinate	FL/FR
	butyl mercaptan	FL
2(4)-iso	butyl-4(2),6-dimethyl dihydro-4H-1,3,5-dithiazine	FL
gamma-	butyrolactone	FL/FR
	caramel furanone	FL
	cocoa pyrazine	FL/FR
2,6-	dimethyl pyrazine	FL/FR
S-	ethyl thioacetate	FL
2-	ethyl-3,5(6)-dimethyl pyrazine mixture	FL
	furfuryl acetone	FL
	furfuryl methyl ether	FL
	furfuryl thioacetate	FL
S-	furfuryl thioformate	FL/FR
3,4-	hexane dione	FL/FR
5-	hydroxymethyl furfural	FL
2-	methoxy-3-methyl pyrazine	FL/FR
	methyl furfuryl disulfide	FL/FR
2-	methyl pyrazine	FL/FR
4-	methyl-2,6-dimethoxyphenol	FL/FR
	peanut oxazole	FL
	rosefuran	FL/FR
2-	thienyl mercaptan	FL
2-	thiophene thiol	FL
2,3,5-	trimethyl pyrazine	FL/FR
2,4,5-	trimethyl thiazole	FL/FR
potential uses :
	almond
	bread
	burnt
	chicory root
	cocoa
	coffee
	meat
	nut
	peanut
	potato
	rum
	tobacco
natural occurrence in : note
	barley roasted barley	S
	chicory root	S
	coffee
data page	lavender oil spike spain @ 0.019%	S
	peanut roasted peanut
	potato
PbMd	rice cakes
	rum
	whiskey

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