2-acetyl pyrrole
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IUPAC name :1-(1H-pyrrol-2-yl)ethanone
InChI :InChI=1/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
InChIKey :IGJQUJNPMOYEJY-UHFFFAOYAY
SMILES :CC(=O)C1=CC=CN1
cas number :1072-83-9
(EINECS) number :214-016-2
beilstein number :0001882
fema number :3202
coe number :11721
jecfa number :1307
fl. number :14.047
molar refractivity :30.71 ± 0.3 cm3
parachor :252.0 ± 4.0 cm3
index of refraction :1.530 ± 0.02
surface tension :41.5 ± 3.0 dyne/cm
density :1.099 ± 0.06 g/cm3
polarizability :12.17 ± 0.5 10-24cm3
XlogP : 0.70
XlogP3 : 0.90
molecular weight : 109.1258800 (IUPAC)
formula :C6 H7 N O
BioActivity Analysis :97391
NMR Predictor :Predict
 
 
export tariff code :2933.90
fda reg :unspecified
Suppliers :
Endeavour :2-Acetylpyrrole
98%
Fontarome :2-ACETYLPYRROLE (Methyl-2-pyrrolyl ketone)
Odor:  nut, licorice, toast, fish
Hofmen :2-Acetylpyrrole
Moellhausen :2-acetyl pyrrole
99% min. nature identical kosher
Odor:  nut, sweet, licorice.
Flavor:  sweet, tea.
Penta :2-acetyl pyrrole
SAFC Global® :Methyl 2-pyrrolyl ketone
≥98%, Kosher, FG
Odor:  walnut
Takasago :2-Acetyl Pyrrole
≥98% as 2-Acetyl-1H-pyrrole
Odor:  Walnut and licorice-like
Used in flavors for tobacco and roasted foods.
Treatt :2-Acetylpyrrole
organoleptics :
odor type :musty
odor strength :medium ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  		musty nutty coumarin licorice walnut bread
odor description:
Musty, nutty-like with a coumarin nuance
Mosciano, Gerard P&F 16, No. 2, 49, (1991)
taste description:
at 10.00 ppm.  		Sweet, musty, nutty and tea-iike
Mosciano, Gerard P&F 16, No. 2, 49, (1991)
properties :
appearence :beige to yellowish crystals
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 87.00 to 93.00 °C. @ 760.00 mm Hg
boiling point : 220.00 °C. @ 760.00 mm Hg
vapor pressure :0.21600 mm/Hg @ 25.00 °C.
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 0.93
safety :
most important hazard(s) :Xn - Harmful.
  R 22 - Harmful if swallowed.
R 37/38 - Irritating to respiratory system and skin.
S 02 - Keep out of the reach of children.
S 22 - Do not breath dust.
S 24 - Avoid contact with skin.
S 36/37/39 - Wear suitable clothing, 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) :3.40 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.20 (μg/capita/day)
Structure Class :II
 
recommendation for 2-acetyl pyrrole fragrance usage levels up to :
  1.0000 % in the fragrance concentrate.
recommendation for 2-acetyl pyrrole flavor usage levels up to :
  50.0000 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
Chemical Carcinogenesis Research Information System :Search
Cancer Citations :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
1-(1H-pyrrol-2-yl)ethanone
(EINECS) number :214-016-2
RTECS :OB5970000 for cas# 1072-83-9
chemidplus :001072839
EPA Substance Registry Services :1072-83-9
dtp/nci :42861
references :
 
1-(1H-pyrrol-2-yl)ethanone
fl. number :14.047
jecfa number :1307
NIST Chemistry WebBook :2467019193
pubchem :157380
Flavornet :1072-83-9
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
2-acetopyrrole
2-acetyl-1H-pyrrole
 methyl pyrrol-2-yl ketone
 methyl 2-pyrrolyl ketone
1-(1H-pyrrol-2-yl) ethan-1-one
1-(1H-pyrrol-2-yl) ethanone
1-(1H-pyrrol-2-yl)ethanone
 pyrrole-beta-methyl ketone
1-(2-pyrrolyl)-1-ethanone
2-pyrrolyl ethanone
2-pyrrolyl methyl ketone
soluble in :
 alcohol
 water, 17600 mg/L @ 25C
stability :
 antiperspirant, fair
 concentrated fabric softener, fair
 hypochlorite bleach, fair
 liquid detergent, fair
 perborate powder detergent, good
 soap, good
potential blenders :    note
 acetyl acetaldehyde dimethyl acetalFL
2-acetyl pyrazineFL/FR
2-acetyl-2-thiazolineFL
3-acetyl-2,5-dimethyl furanFL/FR
 butyraldehydeFL
 butyrophenoneFL/FR
 caraway seed oleoresinFL
dextro-carvoneFL/FR
 chocolate pyrazine AFL/FR
 chocolate pyrazine BFL
 cocoa pyrazineFL/FR
 coffee furanoneFL
 coumaneFL/FR
 coumarinFR
 cyclohexyl methyl pyrazineFL
2,5-diethyl thiazoleFL
2,5-dihydroxy-1,4-dithianeFL
 diisoamyl thiomalateFL
2,3-dimethyl pyrazineFL/FR
2,6-dimethyl pyridineFL
4,5-dimethyl-2-ethyl-3-thiazolineFL
2-ethyl pyrazineFL/FR
 filbert pyrazineFL
 furfuralFL
 furfuryl alcoholFL
 furfuryl octanoateFL
laevo-glutamic acidCS
 hazelnut pyrazineFL/FR
 maltolFL/FR
 maraniolCS
 menthofuranFL/FR
2-methoxy-3-methyl pyrazineFL/FR
2-methyl anisoleFL/FR
2-methyl-3,(5 or 6)-ethoxypyrazineFL
 nutty quinoxalineFL/FR
(Z)-2-octen-1-al 
 orangeflower concrete moroccoFR
2-phenyl propionaldehyde dimethyl acetalFL/FR
2-propionyl thiazoleFL
 saffron pyranoneFR
 shoyu furanoneFL/FR
2,3,5,6-tetramethyl pyrazineFL
 toffee furanoneFL/FR
 tonka bean absoluteFR
2,3,5-trimethyl pyrazineFL
 vinyl sulfurolFL
potential uses :
 bread
 chocolate cocoa
 coffee
 licorice
 malt
 nut peanut
 nut walnut
 popcorn
 sugar brown sugar
 tea
 tobacco tabac tabaco
natural occurrence in :    note
 almond roasted almond S
 beef roasted beef  
 cocoa S
 coffee  
 peanut  
 popcorn  
 tea  
data pagethyme oil spain @ 3.77% S
 tobacco leaf S

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