diacetyl trimer
organoleptics  properties  safety  references    FEMA Index    Home Page
 
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IUPAC name :1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[4,5-d][1,3]dioxol-5-yl)ethanone
InChI :InChI=1/C12H18O6/c1-7(13)9(3)6-12(15)11(5,16-9)17-10(4,18-12)8(2)14/h15H,6H2,1-5H3
InChIKey :TXTNKDRGVWKECN-UHFFFAOYAZ
SMILES :CC(=O)C1(CC2(C(O1)(OC(O2)(C)C(=O)C)C)O)C
cas number :18114-49-3
fema number :4303
fl. number :06.134
molar refractivity :59.66 ± 0.3 cm3
parachor :525.1 ± 6.0 cm3
index of refraction :1.502 ± 0.02
surface tension :45.7 ± 3.0 dyne/cm
density :1.279 ± 0.06 g/cm3
polarizability :23.65 ± 0.5 10-24cm3
XlogP : -0.50
molecular weight : 258.2677200
formula :C12 H18 O6
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
organoleptics :
odor type :fatty
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description :
at 0.10 % in propylene glycol.  		butter
properties :
Food Chemicals Codex Listed :No
boiling point : 370.00 to 371.00 °C. @ 760.00 mm Hg
flash point : 279.00  °F.  TCC  ( 137.22 °C. )
logP (o/w) : 2.90
safety :
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
 
recommendation for diacetyl trimer 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 : 23
 average usual ppmaverage maximum ppm
baked goods : 20.0000050.00000
beverages(nonalcoholic) : 5.0000010.00000
beverages(alcoholic) : 10.0000020.00000
breakfast cereal : 20.0000050.00000
cheese : 20.00000100.00000
chewing gum : 50.00000200.00000
condiments / relishes : --
confectionery froastings : 10.0000050.00000
egg products : --
fats / oils : 10.0000050.00000
fish products : --
frozen dairy : 5.0000020.00000
fruit ices : 5.0000010.00000
gelatins / puddings : 10.0000030.00000
granulated sugar : --
gravies : --
hard candy : 10.0000050.00000
imitation dairy : 10.0000050.00000
instant coffee / tea : 10.0000020.00000
jams / jellies : 10.0000050.00000
meat products : --
milk products : 5.0000020.00000
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : 20.00000100.00000
snack foods : --
soft candy : 10.0000050.00000
soups : 10.0000050.00000
sugar substitutes : --
sweet sauces : 10.0000050.00000
safety references :
EPI System :view
 
 
 
 1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[4,5-d][1,3]dioxol-5-yl)ethanone
chemidplus :018114493
EPA Substance Registry Services :18114-49-3
references :
 1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[4,5-d][1,3]dioxol-5-yl)ethanone
fl. number :06.134
pubchem :770888
other :
synonyms :
1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[4,5-d][1,3]dioxol-5-yl)ethanone
2,3-butane dione trimer
2,5-diacetyl-3a,5,6,6a-tetrahydro-6a-hydroxy-2,3a,5-trimethyl furo(2,3-d)-1,3-dioxole
1,1’-(tetrahydro-6a-hydroxy-2,3a,5-trimethyl furo(2,3-d)-1,3-dioxole-2,5-diyl) bisethanone
1,1’-(tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro(2,3-d)-1,3-dioxole-2,5-diyl)bisethanone
1,1’-(tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone
(odor and/or flavor) blends with :
 acetoin
 acetoin acetate
 acetyl butyryl
 acetyl isobutyryl
 acetyl isovaleryl
 acetyl propionyl
 benzyl lactate
 butyl butyryl lactate
 butyl octanoate
 butyl undecylenate
 butyric acid
isobutyric acid
 butyroin
 cinnamyl benzoate
 coffee furanone
gamma-decalactone
6-decenoic acid
 diacetyl
5,5-dibutyl dihydrofuran-2(3H)-one
alpha,alpha-dimethyl anisyl acetone
2,3-dimethyl pyrazine
delta-dodecalactone
 ethyl lactate
2-ethyl pyrazine
 ethyl undecanoate
2,3-heptane dione
(Z)-4-hepten-1-al
3,4-hexane dione
(Z)-3-hexen-1-yl butyrate
1-hydroxy-2-butanone
 jasmin pyranone
 linalyl butyrate
3-methyl butyl 2-furyl butyrate
2-methyl heptanoic acid
3-(methyl thio) hexanal
gamma-nonalactone
1-octen-3-yl butyrate
(E)-2-pentenoic acid
 prenyl isobutyrate
 sodium 4-methyl-2-oxovalerate
3-tetrahydrothiophenone
(E,E)-2,4-undecadien-1-al
 waxy lactone
(odor and/or flavor) used in :
 butter
 butter rum
 butterscotch
 cheese ghee cheese
 milk buttermilk
 rum butter rum
natural occurrence in :
not found in nature



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