acetyl pyrroline
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IUPAC name :1-(4,5-dihydro-1H-pyrrol-2-yl)ethanone
InChI :InChI=1/C6H9NO/c1-5(8)6-3-2-4-7-6/h3,7H,2,4H2,1H3
InChIKey :ZEKCQHIPQALHSP-UHFFFAOYAZ
SMILES :CC(=O)C1=CCCN1
cas number :85213-22-5
coe number :1408
molar refractivity :30.60 ± 0.3 cm3
parachor :257.9 ± 6.0 cm3
index of refraction :1.482 ± 0.02
surface tension :33.4 ± 3.0 dyne/cm
density :1.035 ± 0.06 g/cm3
polarizability :12.13 ± 0.5 10-24cm3
XlogP : 0.30
XlogP3-AA : 0.70
molecular weight : 111.1417600 (IUPAC)
formula :C6 H9 N O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
CHEMSTEP :Ethanone, 1-(3,4-dihydro-2H-pyrrol-5-yl)- (9CI)
Nanjing :1-(3,4-dihydro-2H-pyrrol-5-yl)-ethanone

organoleptics :
odor type :roasted
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in propylene glycol.  
nutty roasted ham sweet

properties :
Food Chemicals Codex Listed :No
boiling point : 252.00 to 253.00 °C. @ 760.00 mm Hg
flash point : 261.00  °F.  TCC  ( 127.22 °C. )
logP (o/w) : -0.69

safety :
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
 
recommendation for acetyl pyrroline usage levels up to :
 not for fragrance use.
 
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA on the "LIBRARY" link.
publication number : 22
 average usual ppmaverage maximum ppm
baked goods : 2.0000010.00000
beverages(nonalcoholic) : --
beverages(alcoholic) : --
breakfast cereal : 0.200001.00000
cheese : 0.400002.00000
chewing gum : --
condiments / relishes : 0.100000.50000
confectionery froastings : 1.000005.00000
egg products : --
fats / oils : 0.100000.50000
fish products : 0.200001.00000
frozen dairy : 0.400002.00000
fruit ices : 0.400002.00000
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : --
imitation dairy : --
instant coffee / tea : --
jams / jellies : --
meat products : 0.200001.00000
milk products : 0.400002.00000
nut products : --
other grains : 0.200001.00000
poultry : 0.200001.00000
processed fruits : 0.400002.00000
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 0.100000.50000
snack foods : 1.000005.00000
soft candy : --
soups : 0.100000.50000
sugar substitutes : --
sweet sauces : --

safety references :
EPI System :view
 
 
 
 1-(4,5-dihydro-1H-pyrrol-2-yl)ethanone
chemidplus :85213-22-5
EPA Substance Registry Services :85213-22-5

references :
 1-(4,5-dihydro-1H-pyrrol-2-yl)ethanone
NIST Chemistry WebBook :2300169892
pubchem :10545042

other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
2-acetyl-1-pyrroline
1-(4,5-dihydro-1H-pyrrol-2-yl)ethanone

soluble in :
 alcohol
 water

(odor and/or flavor) blends with :
2-acetyl-3-methyl pyrazine
3,6-cocoa pyrazine
6,7-dihydro-2,3-dimethyl-5H-cyclopentapyrazine
 dimethyl dihydrocyclopentapyrazine
2,5-dimethyl thiazole
4,5-dimethyl thiazole
 filbert heptenone
 furfuryl thioacetate
2-heptyl furan
 nutty quinoxaline
2-propionyl-2-thiazoline
 sulfuryl butyrate
 sulfuryl decanoate
 sulfuryl formate
 sulfuryl hexanoate
 sulfuryl isobutyrate
 sulfuryl octanoate
 sulfuryl propionate

(odor and/or flavor) used in :
 cereal
 cheese
 dairy
 fish
 fruit
 popcorn

natural occurrence in :
bread crust
cheese cheddar cheese
popcorn
rice



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