5-methyl quinoxaline
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IUPAC name :5-methylquinoxaline
InChI :InChI=1/C9H8N2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-6H,1H3
InChIKey :CQLOYHZZZCWHSG-UHFFFAOYAX
SMILES :CC1=C2C(=CC=C1)N=CC=N2
cas number :13708-12-8
(EINECS) number :237-246-5
fema number :3203
coe number :2271
jecfa number :798
fl. number :14.028
molar refractivity :45.10 ± 0.3 cm3
parachor :337.0 ± 4.0 cm3
index of refraction :1.633 ± 0.02
surface tension :50.7 ± 3.0 dyne/cm
density :1.141 ± 0.06 g/cm3
polarizability :17.88 ± 0.5 10-24cm3
XlogP : 1.70
molecular weight : 144.1732200 (IUPAC)
formula :C9 H8 N2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Penta :5-methyl quinoxaline
SAFC Global® :5-Methylquinoxaline
≥99%, Kosher, FG
Odor:  nutty; coffee
Treatt :5-Methylquinoxaline
organoleptics :
odor type :nutty
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in dipropylene glycol.  		toasted roasted corn nutty coffee burnt
odor description:
Nut shell, musty, roasted and pyrazine-like with coffee, hazelnut and potato nuances
Mosciano, Gerard P&F 19, No. 6, 53, (1994)
taste description:
at 2.00 ppm.  		Nutty, roasted, peanut and pyrazine-like with a yeasty corn chip nuance
Mosciano, Gerard P&F 19, No. 6, 53, (1994)
properties :
appearence :amber to amber brown liquid to solid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.10200 to 1.12800 @ 25.00 °C.
pounds per gallon - calc. : 9.170 to 9.386
refractive index :1.61600 to 1.62400 @ 20.00 °C.
melting point : 20.00 to 21.00 °C. @ 760.00 mm Hg
boiling point : 120.00 °C. @ 15.00 mm Hg
flash point :> 230.00  °F.  TCC  ( > 110.00 °C. )
logP (o/w) : 2.04
safety :
most important hazard(s) :Xi - Irritant
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
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 :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :22.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :1.00 (μg/capita/day)
 
recommendation for 5-methyl quinoxaline fragrance usage levels up to :
  0.1000 % in the fragrance concentrate.
recommendation for 5-methyl quinoxaline 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
 
WGK Germany :3
 
 
 
 
5-methylquinoxaline
(EINECS) number :237-246-5
chemidplus :013708128
EPA Substance Registry Services :13708-12-8
references :
 
5-methylquinoxaline
fl. number :14.028
jecfa number :798
NIST Chemistry WebBook :2009219882
pubchem :198058
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
5-methylquinoxaline
 nutty oxaline
soluble in :
 alcohol
 water, 1460 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
2-acetyl furanFL/FR
2-acetyl pyrazineFL/FR
 acetyl pyrrolineFL
2-acetyl thiazoleFL/FR
2-acetyl-2-thiazolineFL
2-acetyl-3-methyl pyrazineFL/FR
2-acetyl-3,5-dimethyl pyrazineFL/FR
2-acetyl-3,5(or 6)-dimethyl pyrazineFL/FR
isoamyl phenyl acetateFL/FR
para-anisaldehydeFL/FR
para-anisyl alcoholFL/FR
 beeswax absoluteFL/FR
 bois de rose oilFL/FR
isobutyl cinnamateFL/FR
 butyl laurateFL/FR
2-isobutyl-3,(5 and 6)-dimethyl pyrazineFL/FR
2(4)-isobutyl-4(2),6-dimethyl dihydro-4H-1,3,5-dithiazineFL
 butyrophenoneFL/FR
 caramel furanoneFL
 cassia bark oilFL/FR
 cedrenyl acetateFR
 chocolate pyrazine AFL/FR
 chocolate pyrazine BFL
 clove bud oilFL/FR
 cocoa hexenalFL/FR
 cocoa pyrazineFL/FR
3,6-cocoa pyrazineFL
 coconut naphthalenoneFL/FR
 coffee furanoneFL
 diacetylFL
2,5-diethyl-3-methyl pyrazineFL
6,7-dihydro-2,3-dimethyl-5H-cyclopentapyrazineFL
2,5-dihydroxy-1,4-dithianeFL
 dimethyl dihydrocyclopentapyrazineFL
2,3-dimethyl pyrazineFL/FR
2,5-dimethyl pyrazineFL/FR
2,6-dimethyl pyridineFL
2,5-dimethyl thiazoleFL
4,5-dimethyl thiazoleFL
4,5-dimethyl-2-ethyl thiazoleFL
2-ethoxythiazoleFL
 ethyl cinnamateFL/FR
 ethyl phenyl acetateFL/FR
2-ethyl pyrazineFL/FR
 ethyl vanillinFL/FR
 filbert heptenoneFL/FR
 filbert pyrazineFL
 furfuryl mercaptanFL/FR
 furfuryl methyl etherFL
 furfuryl thioacetateFL
 hazelnut oleoresinFL
 hazelnut pyrazineFL/FR
2-heptyl furanFL
2,4-hexadien-1-olFL
3,4-hexane dioneFL/FR
 immortelle absoluteFL/FR
 maltolFL/FR
2-methoxy-3-methyl pyrazineFL/FR
2-methoxy-4-vinyl phenolFL/FR
 methyl 2-(methyl thio) acetateFL
alpha-methyl cinnamaldehydeFL/FR
 methyl cinnamateFL/FR
 methyl cyclopentenoloneFL/FR
2-methyl pyrazineFL/FR
2-methyl quinoxalineFL
2-methyl thio-3,5 or 6-methyl pyrazineFL/FR
2-methyl-3-,5 or 6-(furfuryl thio) pyrazineFL/FR
2-methyl-3-(methyl thio) pyrazineFL/FR
2-methyl-3-pentenoic acidFL/FR
2-methyl-3,(5 or 6)-ethoxypyrazineFL
gamma-nonalactoneFL/FR
 nonyl isovalerateFL/FR
 nutty pyrazineFL/FR
 nutty quinoxalineFL/FR
gamma-octalactoneFL/FR
 peanut dithiazineFL
 phenyl acetic acidFL/FR
3-phenyl propyl alcoholFL/FR
 popcorn pyrimidineFL/FR
2-propionyl-2-thiazolineFL
 strawberry furanoneFL/FR
 sulfuryl butyrateFL/FR
 sulfuryl decanoateFL/FR
 sulfuryl formateFL
 sulfuryl hexanoateFL/FR
 sulfuryl isobutyrateFL/FR
 sulfuryl octanoateFL/FR
 sulfuryl propionateFL/FR
2-thienyl mercaptanFL
2-thiophene thiolFL
 tonka bean absoluteFR
2,3,5-trimethyl pyrazineFL
2,4,5-trimethyl thiazoleFL/FR
 vanilla absoluteFL/FR
 vanillyl acetateFL/FR
 whiskey lactoneFL/FR
potential uses :
 almond
 coffee
 corn
 nut hazelnut
 nut peanut
 nut walnut
 sugar brown sugar
 toasted
 yeast
natural occurrence in :    note
 almond roasted almond S
 coffee  

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