Acetoin

Acetoin Basic information
Content analysis As a flavor ingredient
Product Name:Acetoin
Synonyms:Natural Acetoin;3-hydroxy-2-oxobutane;DIMETHYLKETOL;FEMA 2008;GAMMA-HYDROXY-BETA-OXOBUTANE;2,3-BUTANOLONE;ACETOIN;ACETYL METHYL CARBINOL
CAS:513-86-0
MF:C4H8O2
MW:88.11
EINECS:208-174-1
Product Categories:ketone Flavor;ketone;Pharmaceutical Raw Materials;Other APIs;bc0001
Mol File:513-86-0.mol
Acetoin Structure
Acetoin Chemical Properties
Melting point 15 °C (monomer)
Boiling point 148 °C(lit.)
density 1.013 g/mL at 25 °C(lit.)
vapor pressure 86hPa at 20℃
refractive index n20/D 1.417(lit.)
FEMA 2008 | ACETOIN
Fp 123 °F
storage temp. 2-8°C
solubility H2O: 0.1 g/mL, clear
form Liquid (Monomer) or Powder or Crystals (Dimer)
pka13.21±0.20(Predicted)
color Pale yellow to green-yellow or white to yellow
Odorbuttery odor
Odor Typebuttery
Water Solubility SOLUBLE
Merck 14,64
JECFA Number405
BRN 385636
Stability:Hygroscopic
InChIKeyROWKJAVDOGWPAT-UHFFFAOYSA-N
LogP0.1 at 25℃
CAS DataBase Reference513-86-0(CAS DataBase Reference)
NIST Chemistry Reference2-Butanone, 3-hydroxy-(513-86-0)
EPA Substance Registry System2-Butanone, 3-hydroxy- (513-86-0)
Safety Information
Hazard Codes Xi,F
Risk Statements 10-36/38-38-11
Safety Statements 26-36-36/37
RIDADR UN 2621 3/PG 3
WGK Germany 1
RTECS EL8790000
TSCA Yes
HazardClass 3
PackingGroup III
HS Code 29144090
Hazardous Substances Data513-86-0(Hazardous Substances Data)
Toxicityskn-rbt 500 mg/24H MOD CNREA8 33,3069,73
MSDS Information
ProviderLanguage
Acetoin English
SigmaAldrich English
ACROS English
Acetoin Usage And Synthesis
Content analysisIt was determined by gas chromatography (GT-10). Use thermal conductivity detector. Use a column of 1.5 m (length), 6.35 mm (inner diameter). The column contains 20% polyethylene glycol 20M (Carbowax 20M) which is loaded on the 60/80 mesh diatomaceous earth carrier. Alternatively we can use other components that can separate diacetyl, water and methylacetyl alcohol. The following conditions were used: the sample was 2 μg; the injection temperature was about 195 ° C; the column temperature was about 130 ° C and the detector was about 230 ° C; the flow rate of the carrier gas was about 35 ml per minute. The average residence time: 2 min 15S for diacetyl, 3 min for water, and 12 mins for methyl acetyl alcohol. The peak area of the resulting methylacetyl alcohol shall not be less than 96.0% of the total area of all peaks.
As a flavor ingredientAcetoin is a yellowish liquid with a bland, woody, yogurt odor and a fatty creamy “tub” butter taste. It is useful as a flavor ingredient in butter, milk, yogurt or strawberry flavors.

Identification:
CAS.No.: 
513-86-0 
FL.No.: 
7.051
FEMA.No.: 
2008
NAS.No.: 
2008
CoE.No.: 
749
EINECS.No.: 
208-174-1 
JECFA.No.: 
405
 
 
Regulatory Status:
CoE: Approved. Bev.: 5 ppm; Food: 50 ppm
FDA: 21 CFR 182.60, 184.1848, 582.60
FDA (other): n/a
JECFA: ADI: Acceptable. No safety concern at current levels of intake when used as a flavoring agent (1998).
Reported uses (ppm): (FEMA, 1994)
Food Category 
Usual 
Max. 
Alcoholic.beverages 
3.1
3.1
Baked.goods 
380
750
Breakfast.cereals 
0.67
0.67
Cheese 
10
10
Chewing.gum 
0.42
0.42
Condiments,.relishes 
2
8
Confection,.frosting 
21
100
Fats,.oils 
50
750
Frozen.dairy 
10
50
Fruit.juice 
0.03
0.03
Gelatins,.puddings 
81
81
Gravies 
0.029
0.029
Hard.candy 
18.2
84.89
Imitation.dairy 
50
100
Meat.products 
12.29
24.27
Milk.products 
0.012
0.03
Nonalcoholic.beverages 
1.8
17
Other.grains 
200
400
Reconstituted.vegetables 
32
200
Seasoning,.flavors 
30
90
Snack.foods 
36
98
Soft.candy 
9.8
50
Soups 
0.05
0.05
Sweet.sauce 
98
98
Natural occurrence: Reported found in fresh apple, butter, cheddar cheese, coffee, cocoa, honey, wheat bread and wine.
Chemical PropertiesAcetoin is a yellowish liquid with a bland, woody, yogurt odor and a fatty creamy “tub” butter taste. It is useful as a flavor ingredient in butter, milk, yogurt or strawberry flavors.
Chemical Propertiesclear yellow solution
OccurrenceReported found in fresh apple, butter, cheddar cheese, coffee, cocoa, honey, wheat bread and wine
Uses3-Hydroxy-2-butanone is a chemical used in food flavoring and fragrances. It acts as an intermediate of butanediol cycle in microorganisms. It is used as an aroma carrier in the preparation of flavors and essences.
UsesAcetoin is a produced via fermentation of wines, dairy products and sugars by fermentive bacteria. Acetoin is used in food flavoring and fragrances and is also found in some fruits and vegetables.
UsesUsed as pharmaceutical intermediates, food spices; mainly for the preparation of cream, dairy, yogurt and strawberry spices.
DefinitionChEBI: A methyl ketone that is butan-2-one substituted by a hydroxy group at position 3.
Aroma threshold valuesAroma characteristics at 1.0%: strong buttery and creamy
Taste threshold valuesTaste characteristics at 10 ppm: sweet, creamy, dairy, and butter-like.
General DescriptionA light-yellow colored liquid. Slightly denser than water. Hence sinks in water. Boiling point 280°F. Flash point between 100 and 141°F. Used to make other chemicals.
Air & Water ReactionsFlammable. Slightly soluble in water.
Reactivity Profile3-Hydroxy-2-butanone is a ketone and alcohol. Ketones are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides.
Health HazardInhalation or contact with material may irritate or burn skin and eyes. Fire may produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control may cause pollution.
Fire HazardHIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water.
Safety ProfileExperimental reproductive effects. LWdly toxic by subcutaneous route. A moderate skin irritant. Flammable liquid. When heated to decomposition it emits acrid smoke and fumes. See also KETONES
SynthesisFrom diacetyl by partial reduction with zinc and acid. It is also a product of fermentation. Acetoin is an optically active compound. The d(–)acetyl methyl carbinol is obtained from fermentation and, in mixture with other products, from the catalytic oxidation of 2,3-butanediol. The 1(+)acetyl methyl carbinol is also obtained from fermentation. The optically pure form has not been isolated; the optically inactive form is prepared synthetically
Purification MethodsWash acetoin with EtOH until colourless, then with diethyl ether or acetone to remove biacetyl. Dry it in air by suction and dry further in a vacuum desiccator. [Beilstein 1 IV 3991.]
Acetoin Preparation Products And Raw materials
Raw materialsChlorine-->2,3-Butanedione-->2,3-Butanediol-->2,3-Butanediol
2,2'-Furoin Methylparaben Acetylspiramycin Hydroxyacetone Acetylcholine Bensulfuron methyl Parathion-methyl 2-Butanone oxime Acetyl coenzyme A sodium salt Kresoxim-methyl CORTISONE Prednisone 1-Hydroxy-3-butanone,4-Hydroxy-2-butanone,95%,4-HYDROXY-2-BUTANONE Methyl acrylate 4-Methyl-2-pentanone CHLOROPHOSPHONAZO III Cortisone acetate 1-HYDROXY-2-BUTANONE

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