2-propionyl pyrrole
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IUPAC name :1-(1H-pyrrol-2-yl)propan-1-one
InChI :InChI=1/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3
InChIKey :AEJPPSRYXGEVDT-UHFFFAOYAV
SMILES :CCC(=O)C1=CC=CN1
cas number :1073-26-3
(EINECS) number :214-026-7
beilstein number :0108936
fema number :3614
coe number :11942
jecfa number :1319
fl. number :14.068
molar refractivity :35.34 ± 0.3 cm3
parachor :291.8 ± 4.0 cm3
index of refraction :1.522 ± 0.02
surface tension :40.3 ± 3.0 dyne/cm
density :1.063 ± 0.06 g/cm3
polarizability :14.01 ± 0.5 10-24cm3
XlogP : 0.90
molecular weight : 123.1524600 (IUPAC)
formula :C7 H9 N O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Endeavour :2-Propionylpyrrole
98%
Penta :2-propionyl pyrrole
organoleptics :
odor type :popcorn
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  		roast popcorn
properties :
appearence :white crystals
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 43.00 to 45.00 °C. @ 760.00 mm Hg
boiling point : 230.00 to 232.00 °C. @ 760.00 mm Hg
vapor pressure :0.05100 mm/Hg @ 25.00 °C.
flash point : 215.00  °F.  TCC  ( 101.67 °C. )
logP (o/w) : 1.41
safety :
Oral Toxicity(LD50) :
  Oral-Mouse   [sex: M,F]  1620.00  mg/kg
(Moran et al., 1980)

Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.0085 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :2.00 (μg/capita/day)
Structure Class :II
 
recommendation for 2-propionyl pyrrole fragrance usage levels up to :
 not for fragrance use.
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
 
WGK Germany :2
 
 
 
 
1-(1H-pyrrol-2-yl)propan-1-one
(EINECS) number :214-026-7
chemidplus :001073263
EPA Substance Registry Services :1073-26-3
dtp/nci :81353)
references :
 
1-(1H-pyrrol-2-yl)propan-1-one
fl. number :14.068
jecfa number :1319
NIST Chemistry WebBook :3746857581
pubchem :197525
Flavornet :1073-26-3
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 ethyl 2-pyrrolyl ketone
alpha-propionyl pyrrole
1-(1H-pyrrol-2-yl) propan-1-one
1-(1H-pyrrol-2-yl)propan-1-one
1-2-pyrrolyl-1-propanone
1-(2-pyrrolyl)-1-propanone
soluble in :
 alcohol
 water, slightly
insoluble in :
 water
potential blenders :
2-acetyl pyrazineFL/FR
2-acetyl pyridineFL/FR
3-acetyl pyridineFL
2-acetyl thiazoleFL/FR
2-acetyl-2-thiazolineFL
2-acetyl-3-ethyl pyrazineFL
2-acetyl-3,5(or 6)-dimethyl pyrazineFL/FR
2-acetyl-5-methyl pyrazineFL
2-acetyl-6-methyl pyrazineFL
 acorn acetateFR
 dimethyl sulfideFL
 ethyl dimethyl pyrazineFL/FR
 filbert pyrazineFL
 geranyl crotonateFR
2-methyl piperidineFL
5-methyl quinoxalineFL
 nutty quinoxalineFL
 popcorn pyrimidineFL
2-propionyl thiazoleFL
 yeast thiazolineFL
potential uses :
 popcorn
natural occurrence in :
 found in nature  



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