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Quality Control of 1,3-Dihydroxyacetone Purity: 98% SDS Specification

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Product Details of 1,3-Dihydroxyacetone

CAS No. :	96-26-4
Formula :	C₃H₆O₃
M.W :	90.08
SMILES Code :	O=C(CO)CO
Synonyms :	Dihydroxyacetone
MDL No. :	MFCD00004670
InChI Key :	RXKJFZQQPQGTFL-UHFFFAOYSA-N
Pubchem ID :	670

Safety of 1,3-Dihydroxyacetone

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501

Application In Synthesis of 1,3-Dihydroxyacetone

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 96-26-4 ]

[ 96-26-4 ] Synthesis Path-Downstream 1~30

1
[ 497-09-6 ]
[ 96-26-4 ]
[ 20880-92-6 ]

References: [1]Carbohydrate Research,1982,vol. 107,p. 137 - 141.

2
[ 96-26-4 ]
[ 83465-22-9 ]
[ 83480-29-9 ]

Yield	Reaction Conditions	Operation in experiment
85%	With hydrogenchloride; sodium cyanoborohydride; In N,N-dimethyl-formamide; at 60℃; for 24h;	III (0.2 g, 0.001 mmol) was added to DMF (8 mL), stirred and dissolved, followed by the addition of 1,3-dihydroxyacetone (0.3 g, 0.03 mmol), 2N HCl (0.15 mL) and NaBH3CN (0.22 g, 0.004 mol) at 60 C for 24 h cooled to room temperature, add water (3mL), adjusted to pH=4.0 with 2 Nu HCl, stirred for 30min, 1N NaOH was added to adjust PH = 7.0, the solvent was distilled off under reduced pressure through the UBK resin, followed by elution with water, 2N ammonia, and the eluate was collected and concentrated. After passing through CG50, water: ethanol (6: 4) was eluted and the eluate was collected, and then decolorized by Dowex1 x 2 to give 0.24 g of white powder voglibose, 85%.
82%	With hydrogenchloride; water; sodium cyanoborohydride; In water; N,N-dimethyl-formamide; at 70℃; for 16h;	To a solution of 6 (483mg, 2.5mmol) in DMF (30mL), 1,3-dihydroxyacetone (900mg, 10.0mmol) and 2.0M hydrochloric acid (0.50mL) and NaBH3CN (628mg, 10.0mmol) were added successively. The mixture was heated for 16h at 70C with stirring and cooled to rt and then evaporated. The residual product was dissolved in H2O (25mL) and adjusted to pH=4.0 with 2.0M hydrochloric acid under ice bath. The mixture was stirred at rt and adjusted to pH=4.5 with 1.0M NaOH and then concentrated. The residual product was eluted from a column of Amberlite CG-50 (NH4+) resin (100mL) with deionized water (100mL) and 1.0M aqueous ammonia (200mL) successively to give white product (550mg, 82%). (0031) Amorphous white solid, mp 161.5-162.1C (lit.11 mp 162-163C). [alpha]D25 +25.9(c 1.02, H2O) (lit.11 [alpha]D25 +26.2(c 1.00, H2O)). FT-IR (Neat): numax=3453, 3295, 2928, 1417, 1115, 1086, 1055, 1031, 992, 848cm-1; 1H NMR (400MHz, D2O): delta=3.77 (t, J=9.7Hz, 1H), 3.66 (dd, J=8.4, 3.8Hz, 1H), 3.63 (dd, J=6.9, 4.8Hz, 2H), 3.58 (dd, J=12.1, 3.9Hz, 2H), 3.52 (dd, J=11.5, 6.7Hz, 1H), 3.46 (d, J=11.3Hz, 1H, ABq), 3.42 (d, J=11.3Hz, 1H, ABq), 3.35 (d, J=9.5Hz, 1H), 3.32 (d, J=3.5Hz, 1H) ppm. 13C NMR (101MHz, D2O): delta=76.67, 74.50, 73.55, 72.47, 65.60, 62.65, 58.93, 56.93, 54.87, 29.75ppm.
3 g		The valionamine (3.0 g) prepared in Example 4 was dissolved in 75 ml of N,N-dimethylformamide, and 1,3-dihydroxyacetone (5.1 g) was added thereto, followed by addition of 2.3 ml of 2M hydrochloric acid at room temperature. After stirring for 1 hour, sodium cyanoborohydride (4.0 g) was added, roomStir for 16 hours. The reaction solution was concentrated, and the residue was poured into water (150 ml), and the pH was acidified, and the mixture was stirred for 1 hour in an ice bath, and passed through a column of DOWEX 50WX8 (H+, 100 ml). After washing, the product was washed with 2 mol/L ammonia water and concentrated. About 30ml, decolorized by activated carbon, the filtrate was concentrated to obtain an oil, and dried in ethanol to obtain 3.5g of white solid, ethanol: water = 7.5:1 mixed solvent.Crystals gave 3.0 g of white crystals.

References: [1]Patent: CN107129474,2017,A .Location in patent: Paragraph 0060; 0068; 0069.
[2]Tetrahedron,2013,vol. 69,p. 7031 - 7037.
[3]Journal of Medicinal Chemistry,1986,vol. 29,p. 1038 - 1046.
[4]Patent: CN109134280,2019,A .Location in patent: Paragraph 0152-0154.

3
[ 1004-74-6 ]
[ 96-26-4 ]
[ 945-24-4 ]

Yield	Reaction Conditions	Operation in experiment
		790mg (3.3mmol) of 2,4,5,6 four amino pyrimidine sulfate (Compound 10) was dissolved in 15ml of water, to which was dissolved in 4ml of water was added 690mg (3.3mmol) of barium chloride, the reaction solution was set to open bath for 10 minutes. After spontaneous cooling to room temperature, filtered and precipitated barium sulfate precipitate was washed with water to about 4ml. The combined filtrate and washings were diluted with water to about 50ml, and then added to a previously added 900mg (10mmol) 50ml4M sodium acetate solution of 1,3-dihydroxyacetone, the reaction mixture was stirred at room temperature 24h. After which the reaction flask was transferred to a 4 C refrigerator stored 12 h, then the precipitate was filtered off and washed with ice-water. The precipitate was suspended in 40ml of water, heated to boiling, a small amount of added dropwise 1N aqueous sodium hydroxide solution was suspendedIt was completely clarified. Slowly add 0.2g of activated carbon, stir hot filtration (also preheated funnel). After cooling to room temperature with 1N aqueous hydrochloric acid solution adjusting pH to about 6.0, and the reaction solution was cooled at 4 degree refrigerator 12h. The precipitate was filtered off, washed with ice water, ethanol, ethanol - ether (50:50), washed with ether, and dried in vacuo to give 350mg after compound (11), white solid, a yield of 55.2%

References: [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 1463 - 1468.
[2]Patent: CN102977090,2016,B .Location in patent: Paragraph 0087; 0088.

4
[ 96-26-4 ]
pyrimidinetetrayltetraamine sulfate [ No CAS ]
[ 945-24-4 ]

References: [1]Patent: US2667485,1950, .

5
[ 96-26-4 ]
[ 39944-62-2 ]
[ 945-24-4 ]

Yield	Reaction Conditions	Operation in experiment
		2,4,5,6-Tetraminopyrimidine.H2SO4.H2O (75.0 g, 0.293 mole) was added to a stirred solution of BaCl2.2H2O (71.5 g, 0.293 mole) in H2O (1.45 l.) at 85-90 C. The mixture was stirred rapidly at about 90 C. for 15 min, cooled to 40 C., and filtered from BaSO4, which was washed thoroughly on a funnel with H2O. The clear, yellow filtrate was then diluted further with H2O to give a volume of 4.35 l. This solution of the tetraminopyrimidine.2HCl was then added to a solution of NaOAc (4.35 l. of 4 N) in which dihydroxyacetone (79.3 g, 0.88 mole) and cysteine.HCl.H2O (51.5 g, 0.293 mole) had just been dissolved. The resulting solution was stirred mechanically at room temperature while a slow stream of air was continuously passed through it for 26 hr. (Yellow-orange solid began separating after 2 hr.) The mixture was then kept in a refrigerator for 16 hr before the solid was collected, washed successively with cold H2O, EtOH, and Et2O before it was dried to constant weight in vacuo over P2O5 at 25 C. [The crude product mixture (47 g) was weighed in order to obtain an estimate of the volume of 48% HBr required to form hydrobromide salts.] A mechanically stirred mixture of the dried solid and EtOH (6.05 l.) was heated to 70 C., and a solution of 48% HBr (28 ml) in EtOH (490 ml) was added in a thin stream while the mixture was maintained at 70-75 C. The mixture was then refluxed for about 5 min with rapid stirring while nearly all of the solid dissolved. The hot solution was treated with Norit and filtered through a Celite mat. The clear yellow filtrate was kept in a refrigerator overnight while a first crop of orange-colored solid separated. The collected solid was washed with EtOH, then dried in vacuo (56 C. over P2O5) to give 17.2 g of product. The filtrate was concentrated by evaporation (rotary evaporator, H2O aspirator, bath to 35 C.) to about 2 l. and then refrigerated to give a second crop, which was dried as before, of 10.2 g; total yield 27.4 g (34%). The 1H NMR spectrum of this material in CF3CO2D showed it to contain a barely detectable amount of methyl substituted 2,4-diaminopteridine.HBr as evidenced by very weak signals at delta2.83 (CH3) and delta8.85 (pteridine ring H). Strong signals produced by the desired product occur at delta5.28 (6-CH2O) and delta9.08 (C7-H). The proportion of desired product to the methyl-substituted contaminant was estimated from the 1H NMR integrals to be 20:1. The 1H NMR spectrum also revealed retention of a small amount of EtOH in the product dried as described but not enough to interfere with the conversion of it to 2.
	With sodium acetate; DL-cysteine hydrochloride; In water; at 20℃; for 26h;	2,4,5,6-Tetraminopyrimidine.H2SO4.H2O (75.0 g, 0.293 mole) was added to a stirred solution of BaCl2.2H2O (71.5 g, 0.293 mole) in H2O (1.45 l.) at 85-90 C. The mixture was stirred rapidly at about 90 C. for 15 min, cooled to 40 C., and filtered from BaSO4, which was washed thoroughly on a funnel with H2O. The clear, yellow filtrate was then diluted further with H2O to give a volume of 4.35 l. This solution of the tetraminopyrimidine.2HCl was then added to a solution of NaOAc (4.35 l. of 4 N) in which dihydroxyacetone (79.3 g, 0.88 mole) and cysteine.HCl.H2O (51.5 g, 0.293 mole) had just been dissolved. The resulting solution was stirred mechanically at room temperature while a slow stream of air was continuously passed through it for 26 hr. (Yellow-orange solid began separating after 2 hr.) The mixture was then kept in a refrigerator for 16 hr before the solid was collected, washed successively with cold H2O, EtOH, and Et2O before it was dried to constant weight in vacuo over P2O5 at 25 C. [The crude product mixture (47 g) was weighed in order to obtain an estimate of the volume of 48% HBr required to form hydrobromide salts.] A mechanically stirred mixture of the dried solid and EtOH (6.05 l.) was heated to 70 C., and a solution of 48% HBr (28 ml) in EtOH (490 ml) was added in a thin stream while the mixture was maintained at 70-75 C. The mixture was then refluxed for about 5 min with rapid stirring while nearly all of the solid dissolved. The hot solution was treated with Norit and filtered through a Celite mat. The clear yellow filtrate was kept in a refrigerator overnight while a first crop of orange-colored solid separated. The collected solid was washed with EtOH, then dried in vacuo (56 C. over P2O5) to give 17.2 g of product. The filtrate was concentrated by evaporation (rotary evaporator, H2O aspirator, bath to 35 C.) to about 2 l. and then refrigerated to give a second crop, which was dried as before, of 10.2 g; total yield 27.4 g (34%). The 1H NMR spectrum of this material in CF3CO2D showed it to contain a barely detectable amount of methyl substituted 2,4-diaminopteridine.HBr as evidenced by very weak signals at 62.83 (CH3) and 68.85 (pteridine ring H). Strong signals produced by the desired product occur at delta5.28 (6-CH2O) and 69.08 (C7-H). The proportion of desired product to the methyl-substituted contaminant was estimated from the 1H NMR integrals to be 20:1. The 1H NMR spectrum also revealed retention of a small amount of EtOH in the product dried as described but not enough to interfere with the conversion of it to 2.

References: [1]Patent: US2006/205729,2006,A1 .Location in patent: Page/Page column 11.
[2]Patent: US2005/209239,2005,A1 .Location in patent: Page/Page column 16.

6
[ 96-26-4 ]
[ 5392-28-9 ]
[ 10318-18-0 ]
[ 39944-62-2 ]
barium(II) chloride [ No CAS ]
[ 945-24-4 ]

Yield	Reaction Conditions	Operation in experiment
3,8 g (72%)	With selenium(IV) oxide; sodium acetate; In water;	1. 2,4-DIAMINO-6-HYDROXYMETHYLPTERIDINE SPC2 A solution of 6.4 grams of barium chloride in a minimum amount of hot water was added with stirring at a temperature of 70-80 C to a suspension of 7.6 grams of 2,4,5,6-tetraaminopyrimidine sulphate in 104 ml water. The resulting suspension was stirred for 30 minutes and the formed barium sulphate was removed by filtration and washed on the funnel with 26 ml water at a temperature of 70 C. The solution containing the 2,4,5,6-tetraaminopyrimidine dihydrochloride is diluted with water to a final volume of 400 ml. A solution of 128 grams of sodium acetate, 136 grams of bisulphite addition product of 1,3-dihydroxyacetone (free of methyl glyoxal) and 46 grams of cysteine hydrochloride in 390 ml water was prepared at room temperature in a 2 liter three-necked flask fitted with a stirrer, an air-bubbling system and a dropping funnel. To this solution, the 400 ml of the previously prepared solution of 2,4,5,6-tetraaminopyrimidine dihydrochloride were added with energic stirring and air-bubbling. A solution of 8 g of selenium dioxide dissolved in the minimum amount of water was made. Half of this solution was added to the reaction mixture immediately after the addition of the tetraaminopyrimidine solution and the other half 4-7 hours later. The reaction was allowed to proceed for 24 hours at room temperature. The reaction can be carried out in a similar manner in a range of temperatures from 20 to 100 C, but the yield is lower. After the end of the reaction, the solution is kept 1 hour at 4 C. The precipitate was filtered off, washed on the funnel with cold alcohol, alcohol:ethyl ether (1:1) and ethyl ether, then dried under vacuum for 24 hours at 50. The yield is 3,8 g (72 %) of 2,4-diamino-6-hydroxymethylpteridine.

References: [1]Patent: US3989703,1976,A .

7
[ 96-26-4 ]
[ 38993-84-9 ]