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diacetyl trimer

General Material Information

Preferred name	diacetyl trimer
Trivial Name	1-(2-Acetyltetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxol-5-yl)ethanone
Short Description	1,1’-(tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone
Formula	C12 H18 O6
CAS Number	18114-49-3
FEMA Number	4303
FDA UNII	4C7CJ7N1DQ
xLogP3-AA	-0.60 (est)
NMR Predictor	External link
JECFA Food Flavoring	2039 1,1-(tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone
FDA Patent	No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm	18114-49-3 ; 1,1'-(TETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO[2,3-D]-1,3-DIOXOLE-2,5-DIYL)BIS-ETHANONE
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 2,3-butanedione trimer 2,5-diacetyl-3a,5,6,6a-tetrahydro-6a-hydroxy-2,3a,5-trimethyl furo(2,3-d)-1,3-dioxole 2,3-diacetyl-3a,5,6,6a-tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole ethanone, 1,1'-(tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro(2,3-d)-1,3-dioxole-2,5-diyl)bis- ethanone,1-(2-acetyltetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxol-5-yl)- 1,1'-(6a- hydroxy-2,3a,5-trimethyltetrahydrofuro[2,3-d][1,3]dioxole-2,5-diyl)diethanone 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 Ethanone, 1-(2-acetyltetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxol-5-yl)- Furo[2,3-d]-1,3-dioxol-6a(3aH)-ol, 2,5-diacetyldihydro-2,3a,5-trimethyl- Ethanone, 1,1′-(tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis- Furo[2,3-d]-1,3-dioxole, ethanone deriv. 1-(2-Acetyltetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxol-5-yl)ethanone 2,5-Diacetyl-3a,5,6,6a-tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole Biacetyl trimer 2,3-Butanedione trimer

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Literature & References

	1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[4,5-d][1,3]dioxol-5-yl)ethanone
NIST Chemistry WebBook:	Search Inchi
Pubchem (cid):	193527
Pubchem (sid):	135169546

Publications by PubMed
Diacetyl for blocking the histochemical reaction for arginine.
Three types of chemical modification-effects induced by various chemical reagents on the glutamate receptors in molluscan neurons.
On the structure-function relationship of acyl carrier protein of Escherichia coli.
The reaction of chymotrypsin with 2,3-butanedione trimer;.

Other Information

(IUPAC):	Atomic Weights of the Elements 2011 (pdf)
Videos:	The Periodic Table of Videos
tgsc:	Atomic Weights use for this web site
(IUPAC):	Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):	View
HMDB (The Human Metabolome Database):	HMDB32527
FooDB:	FDB010379
ChemSpider:	View
FAO:	1,1-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone

Suppliers

Axsyn

BOC Sciences

PhysChem Properties

Material listed in food chemical codex	No
Molecular weight	258.27066040039
Melting Point	90 to 91°C @ 760 mm Hg
Boiling Point	370 to 371°C @ 760 mm Hg
Flash Point TCC Value	137.22 °C TCC
logP (o/w)	4.907 est
Solubility
alcohol	Yes
water, 1957 mg/L @ 25 °C (est)	Yes
water	No

Organoleptic Properties

Odor Type: Buttery
buttery, roasted
General comment	At 0.10 % in propylene glycol. butter roasted
Flavor Type: Fatty
fatty, oily, creamy, buttery, sweet, vanilla, caramellic, toffee, fresh, cheesy
General comment	At 1.00 ppm in water. Fatty oily cream butter sweet vanillin caramel toffee fresh cheese quark

Potential Uses

Applications	flavoring agents
Flavoring purposes	Butter, Butter rum, Butterscotch, Milk buttermilk, Rum butter

Safety Information

Safety information


Hazards identification

Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements

Pictogram

Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for diacetyl trimer usage levels up to:
	not for fragrance use.

Maximised Survey-derived Daily Intakes (MSDI-EU):		1.20 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI):		5400 (μg/person/day)
Threshold of Concern:		540 (μg/person/day)
Structure Class:		II
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 Flavor Ingredient Library
publication number: 23
Click here to view publication 23
		average usual ppm	average maximum ppm
baked goods:		20.00000	50.00000
beverages(nonalcoholic):		5.00000	10.00000
beverages(alcoholic):		10.00000	20.00000
breakfast cereal:		20.00000	50.00000
cheese:		20.00000	100.00000
chewing gum:		50.00000	200.00000
condiments / relishes:		-	-
confectionery froastings:		10.00000	50.00000
egg products:		-	-
fats / oils:		10.00000	50.00000
fish products:		-	-
frozen dairy:		5.00000	20.00000
fruit ices:		5.00000	10.00000
gelatins / puddings:		10.00000	30.00000
granulated sugar:		-	-
gravies:		-	-
hard candy:		10.00000	50.00000
imitation dairy:		10.00000	50.00000
instant coffee / tea:		10.00000	20.00000
jams / jellies:		10.00000	50.00000
meat products:		-	-
milk products:		5.00000	20.00000
nut products:		-	-
other grains:		-	-
poultry:		-	-
processed fruits:		-	-
processed vegetables:		-	-
reconstituted vegetables:		-	-
seasonings / flavors:		20.00000	100.00000
snack foods:		-	-
soft candy:		10.00000	50.00000
soups:		10.00000	50.00000
sugar substitutes:		-	-
sweet sauces:		10.00000	50.00000

Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
		average usage mg/kg	maximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0):		20.00000	100.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0):		10.00000	50.00000
Edible ices, including sherbet and sorbet (03.0):		5.00000	10.00000
Processed fruit (04.1):		-	-
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2):		-	-
Confectionery (05.0):		10.00000	50.00000
Chewing gum (05.3):		-	-
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0):		20.00000	50.00000
Bakery wares (07.0):		20.00000	50.00000
Meat and meat products, including poultry and game (08.0):		-	-
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0):		-	-
Eggs and egg products (10.0):		-	-
Sweeteners, including honey (11.0):		-	-
Salts, spices, soups, sauces, salads, protein products, etc. (12.0):		20.00000	100.00000
Foodstuffs intended for particular nutritional uses (13.0):		-	-
Non-alcoholic ("soft") beverages, excl. dairy products (14.1):		5.00000	10.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2):		10.00000	20.00000
Ready-to-eat savouries (15.0):		10.00000	50.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0):		10.00000	50.00000

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Scientific Opinion on Flavouring Group Evaluation 11, Revision 2 (FGE.11Rev2): Aliphatic dialcohols, diketones, and hydroxyketones from chemical groups 8 and 10
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 11, Revision 3 (FGE.11Rev3): Aliphatic dialcohols, diketones, and hydroxyketones from chemical groups 8 and 10
View page or View pdf

EPI System: View

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :193527

National Institute of Allergy and Infectious Diseases:Data

1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[4,5-d][1,3]dioxol-5-yl)ethanone

Chemidplus:0018114493