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513-86-0

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513-86-0 Usage

Content analysis

It 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 ingredient

Acetoin 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 Properties

Acetoin 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.

Occurrence

Reported found in fresh apple, butter, cheddar cheese, coffee, cocoa, honey, wheat bread and wine

Uses

Different sources of media describe the Uses of 513-86-0 differently. You can refer to the following data:
1. 3-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.
2. Acetoin 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.
3. Used as pharmaceutical intermediates, food spices; mainly for the preparation of cream, dairy, yogurt and strawberry spices.

Definition

ChEBI: A methyl ketone that is butan-2-one substituted by a hydroxy group at position 3.

Aroma threshold values

Aroma characteristics at 1.0%: strong buttery and creamy

Taste threshold values

Taste characteristics at 10 ppm: sweet, creamy, dairy, and butter-like.

General Description

A 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 Reactions

Flammable. Slightly soluble in water.

Reactivity Profile

3-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 Hazard

Inhalation 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 Hazard

HIGHLY 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 Profile

Experimental 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

Synthesis

From 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 Methods

Wash 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.]

Check Digit Verification of cas no

The CAS Registry Mumber 513-86-0 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 5,1 and 3 respectively; the second part has 2 digits, 8 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 513-86:
(5*5)+(4*1)+(3*3)+(2*8)+(1*6)=60
60 % 10 = 0
So 513-86-0 is a valid CAS Registry Number.
InChI:InChI=1/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1

513-86-0 Well-known Company Product Price

  • Brand
  • (Code)Product description
  • CAS number
  • Packaging
  • Price
  • Detail
  • Alfa Aesar

  • (A13752)  3-Hydroxy-2-butanone, monomer + dimer, 95%   

  • 513-86-0

  • 50g

  • 393.0CNY

  • Detail
  • Alfa Aesar

  • (A13752)  3-Hydroxy-2-butanone, monomer + dimer, 95%   

  • 513-86-0

  • 250g

  • 1181.0CNY

  • Detail
  • Alfa Aesar

  • (A13752)  3-Hydroxy-2-butanone, monomer + dimer, 95%   

  • 513-86-0

  • 1000g

  • 4127.0CNY

  • Detail
  • Supelco

  • (40127-U)  Acetoin  analytical standard

  • 513-86-0

  • 40127-U

  • 360.36CNY

  • Detail

513-86-0SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name acetoin

1.2 Other means of identification

Product number -
Other names 3-hydroxy-2-oxobutane

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Food additives -> Flavoring Agents
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:513-86-0 SDS

513-86-0Relevant articles and documents

Vapor-phase catalytic dehydration of 2,3-butanediol to 3-buten-2-ol over ZrO2 modified with alkaline earth metal oxides

Duan, Hailing,Yamada, Yasuhiro,Kubo, Shingo,Sato, Satoshi

, p. 66 - 74 (2017)

Vapor-phase catalytic dehydration of 2,3-butanediol (2,3-BDO) to produce 3-buten-2-ol (3B2OL) was investigated over several monoclinic ZrO2 (m-ZrO2) catalysts modified with alkaline earth metal oxides (MOs), such as SrO, BaO, and MgO, to compare with the previously reported CaO/m-ZrO2. It was found that these modifiers enhanced the 3B2OL formation to the same level as CaO did by loading an appropriate MO content. Among all the tested catalysts, the BaO/m-ZrO2 calcined at 800?°C with a low BaO content (molar ratio of BaO/ZrO2?=?0.0452) shows the highest 2,3-BDO conversion (72.4%) and 3B2OL selectivity (74.4%) in the initial stage of 5?h at 350?°C. In order to characterize those catalysts, their catalytic activities, crystal structures, and basic properties were studied in detail. In X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) experiment, it was elucidated that highly dispersed M-O-Zr (M?=?Ca, Sr, and Ba) hetero-linkages were formed on the surface by loading these MOs onto m-ZrO2 with an appropriate content and then calcining at 800?°C. It can be concluded that the M-O-Zr hetero-linkages generate the proper base-acid balance for the efficient formation of 3B2OL from 2,3-BDO.

Kinetics and Mechanisms of Oxidations by Metal Ions. V. Oxidation of 4-Oxopentanoic Acid by the Aquavanadium(V) Ion

Mehrotra, Raj Narain

, p. 2389 - 2394 (1985)

The outer sphere oxidation of 4-oxopentanoic acid (4-OPA), studied at 50 deg C by aquavanadium (V) ion, is H(1+)-catalyzed reaction.The reaction has a first-order dependence on each of , , and .The H(1+) catalysis can not be ascribed to keto enol equilibrium because of the knowledge that a γ-keto acid is the least enolized amongst keto acids.Hence V(OH)3(2+)(aq) ion is the active oxidant.The proposed mechanism, assumed to involve the initial decarboxylation, is supported by the spot test characterization of acetoin as the intermediate oxidation product.Acetoin is further oxidized to two moles of acetic acid which is the final oxidation product.The overall energy of activation (ΔH1=26+/-3 kJ mol-1) is lower than the normal value (84 kJ mol-1) and therefore the highly negative value of the overall entropy of activation (ΔS1=-268+/-8 JK-1 mol-1) is considered to be responsible for the observed slowrate of oxidation.

Influence of Br- Concentration on (Br)+-Mediated Indirect Electrooxidation of Alcohols to the Corresponding Carbonyl Compounds

Takiguchi, Tsuyoshi,Nonaka, Tsutomu

, p. 3137 - 3142 (1987)

Current efficiency for the (Br)+ (positive bromine species)-mediated indirect electrooxidation of alcohols to the corresponding carbonyl compounds decreased with increase in Br- concentration in dichloromethane and aqueous acidic solutions, while no concentration dependence was observed in an aqueous neutral solution.These facts suggested a general practical guideline for the indirect electrooxidation, i.e. low Br- concentration is favorable in an electrolytic solution of low nucleophilicity.It was also found that the kind of (Br)+ species formed anodically in the absence of the alcohols in dichloromethane celarly depended on charge(Q) passed as follows:Br3- at Q-1 (1F = 96480 C), Brn- (n>3) at 2/3-1, and Br2 at Q = 1F mol-1.Among these species, Br3- and Br2 seemed to be the weakest and strongest oxidizing agents, respectively.Lower efficiency for the direct electrooxidation in higher Br- concentration was rationalized as due to more predominant formation of Br3- and/or Brn- with smaller n values.

A highly efficient thiazolylidene catalyzed acetoin formation: Reaction, tolerance and catalyst recycling

Gu, Liuqun,Lu, Ting,Li, Xiukai,Zhang, Yugen

, p. 12308 - 12310 (2014)

An efficient formation of acetoin from acetaldehyde was achieved under thiazolylidene catalysis. High yields and TON were achieved. Its sufficient tolerance toward ethanol and moisture renders it a practical key step of the ethanol upgrading process. A new type of solid supported thiazolylidene catalyst was designed to make catalyst recycling achievable. This journal is

-

Loeb,Pulvermacher

, p. 12 (1910)

-

Selective hydrogenation by novel composite supported Pd egg-shell catalysts

Carrara,Badano,Betti,Lederhos,Rintoul,Coloma-Pascual,Vera,Quiroga

, p. 72 - 77 (2015)

Two organic-inorganic mixed phase supports were prepared, comprising an alumina filler and polymers of different chemical nature. Four low loaded Pd catalysts were prepared. Good activities and selectivities were obtained during the hydrogenations of styrene, 1-heptyne and 2,3-butanedione. The catalysts were found to have excellent mechanical properties and could be used in applications needing high attrition resistance and crushing strength. In this sense, processes for fine chemicals using slurry reactors or processes for commodities using long packed beds could advantageously use them.

Vapor-phase catalytic dehydration of 2,3-butanediol into 3-buten-2-ol over Sc2O3

Duan, Hailing,Yamada, Yasuhiro,Sato, Satoshi

, p. 1773 - 1775 (2014)

Vapor-phase catalytic dehydration of 2,3-butanediol (2,3-BDO) was investigated over rare earth oxide (REO) catalysts as well as In2O3. In the dehydration of 2,3-BDO, 3-buten-2-ol (3B2OL) was produced together with 3-hydroxy-2-butanone (3H2BO), butanone (MEK), 2-methylpropanal (IBA), 2-methyl-1-propanol (IBO), etc. Sc2O3 and In2O3 showed hi gher 3B2OL select ivities than other REOs. In particular, Sc2O3 converted 2,3-BDO into 3B2OL with an excellent selectivity of 85.0% at 99.9% conversion.

N-PEGylated Thiazolium Salt: A Green and Reusable Homogenous Organocatalyst for the Synthesis of Benzoins and Acyloins

Haghighi, Ali Javaheri,Mokhtari, Javad,Karimian, Khashayar

, p. 1646 - 1652 (2020/10/19)

N-PEGylated-thiazolium salt is used as efficient catalyst for the benzoin condensation. The catalyst was synthesized by reaction of activated polyethylene glycol 10,000 (PEG-10000) with 4-methyl-5-thiazoleethanol (sulfurol). Reaction mixture undergoes temperature-assisted phase transition and catalyst separated by simple filtration. After reaction course, catalyst can be recycled and reused without any apparent loss of activity which makes this process cost effective and hence ecofriendly. Synthesized benzoins and acyloins by this method have been characterized on the basis of melting point and 1H-NMR spectral studies. Graphic Abstract: [Figure not available: see fulltext.]

Sol-gel synthesis of ceria-zirconia-based high-entropy oxides as high-promotion catalysts for the synthesis of 1,2-diketones from aldehyde

Dinjar, Kristijan,Djerdj, Igor,Koj?inovi?, Jelena,Kukovecz, ákos,Markovi?, Berislav,Mileti?, Aleksandar,Nagy, Sándor Balázs,Sapi, Andras,Stenzel, David,Széchenyi, Aleksandar,Szenti, Imre,Tang, Yushu,Tatar, Dalibor,Varga, Gábor,Ziegenheim, Szilveszter

, (2021/10/20)

Efficient Lewis-acid-catalyzed direct conversion of aldehydes to 1,2-diketones in the liquid phase was enabled by using newly designed and developed ceria–zirconia-based high-entropy oxides (HEOs) as the actual catalysts. The synergistic effect of various cations incorporated in the same oxide structure (framework) was partially responsible for the efficiency of multicationic materials compared to the corresponding single-cation oxide forms. Furthermore, a clear, linear relationship between the Lewis acidity and the catalytic activity of the HEOs was observed. Due to the developed strategy, exclusively diketone-selective, recyclable, versatile heterogeneous catalytic transformation of aldehydes can be realized under mild reaction conditions.

Energy- And cost-effective non-sterilized fermentation of 2,3-butanediol by an engineered: Klebsiella pneumoniae OU7 with an anti-microbial contamination system

Guo, Ze-Wang,Ou, Xiao-Yang,Xu, Pei,Gao, Hui-Fang,Zhang, Liao-Yuan,Zong, Min-Hua,Lou, Wen-Yong

, p. 8584 - 8593 (2020/12/31)

Microbial contamination is a serious challenge that needs to be overcome for the successful biosynthesis of 2,3-butanediol (2,3-BD). However, traditional strategies such as antibiotic administration or sterilization are costly, have high energy demands, and may increase the risk of antibiotic resistance. Here, we intend to develop a robust strategy to achieve non-sterilized fermentation of 2,3-BD. Briefly, the robust strain can metabolize unconventional chemicals as essential growth nutrients, and therefore, outcompete contaminant microbes that cannot use unconventional chemicals. To this end, Klebsiella pneumoniae OU7, a robust strain, was confirmed to rapidly exploit urea and phosphite (unconventional chemicals) as the primary sources of nitrogen (N) and phosphorus (P), and withstand deliberate contamination in the possibly contaminated systems. Secondly, metabolic engineering, pathogenicity elimination and adaptive laboratory evolution were successively performed, endowing the best strain with an excellent fermentation performance for safe 2,3-BD production. Finally, 84.53 g L-1 of 2,3-BD was synthesized with a productivity of 1.17 g L-1 h-1 and a yield of 0.38 g g-1 under the non-sterilized system. In summary, our technique reduces labor and energy costs and simplifies the fermentation process because sterilization does not need to be performed. Thus, our work will be beneficial for the sustainable synthesis of 2,3-BD. This journal is

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