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| CAS No.: | 96-26-4 |
|---|---|
| Name: | 1,3-Dihydroxyacetone |
| Molecular Structure: | |
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| Formula: | C3H6O3 |
| Molecular Weight: | 90.0788 |
| Synonyms: | 1,3-Dihydroxy-2-propanone;Bis(hydroxymethyl) ketone;Chromelin;Dihydroxyacetone;Dihyxal;NSC 24343;Otan;Oxantin;Oxatone;Soleal;Triulose;Viticolor;a,a'-Dihydroxyacetone;1,3-Dihydroxyacetone; |
| EINECS: | 202-494-5 |
| Density: | 1.283 g/cm3 |
| Melting Point: | 75-80 °C |
| Boiling Point: | 213.7 °C at 760 mmHg |
| Flash Point: | 97.3 °C |
| Solubility: | >250 g/L (20 °C) in water |
| Appearance: | white powder |
| Safety: | 24/25 |
| PSA: | 57.53000 |
| LogP: | -1.45990 |
| Conditions | Yield |
|---|---|
| With potassium hydroxide at 120℃; for 7h; Inert atmosphere; | A n/a B 99% |
| With C40H50IrNP2 at 100℃; for 3h; Inert atmosphere; chemoselective reaction; | A 24 %Chromat. B 46 %Chromat. |
2-phenyl-1,3-dioxan-5-one
dihydroxyacetone
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 80℃; for 2h; Reagent/catalyst; Inert atmosphere; | 96% |
| Conditions | Yield |
|---|---|
| With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical In water; acetonitrile at 60℃; under 760.051 Torr; for 12h; | 95% |
| With C32H30N4O4Pd2(2+); p-benzoquinone In water; acetonitrile at 23℃; for 4h; chemoselective reaction; | 92% |
| With C30H42N4O6Pd2(2+)*2CF3O3S(1-); p-benzoquinone In water; acetonitrile at 55℃; for 24h; Darkness; chemoselective reaction; | 87% |
| Conditions | Yield |
|---|---|
| With oxygen In water at 60℃; Catalytic behavior; Reagent/catalyst; Autoclave; chemoselective reaction; | A 8.9% B 89.9% C 6.8% |
| With oxygen In water at 80℃; under 7500.75 Torr; for 2h; pH=6.7; Reagent/catalyst; Autoclave; | |
| With oxygen In water at 60℃; under 3750.38 Torr; for 24h; Catalytic behavior; Kinetics; Reagent/catalyst; Time; High pressure; | A 7.8 %Chromat. B 55.4 %Chromat. C 7.7 %Chromat. |
glycerol
A
formaldehyd
B
tartronic acid
C
glyceric acid
D
dihydroxyacetone
| Conditions | Yield |
|---|---|
| With oxygen In water at 60℃; Catalytic behavior; Reagent/catalyst; Autoclave; chemoselective reaction; | A n/a B n/a C 84.9% D 6.5% |
| Conditions | Yield |
|---|---|
| With oxygen In water at 60℃; Catalytic behavior; Reagent/catalyst; Autoclave; chemoselective reaction; | A 84.2% B 9.5% C 6.3% |
| With oxygen In water at 60℃; under 760.051 Torr; for 4h; Catalytic behavior; | |
| With Pt-MCM-41 catalyst; oxygen In water at 69.84℃; under 760.051 Torr; pH=Ca. 7; Kinetics; Catalytic behavior; Reagent/catalyst; Temperature; |
| Conditions | Yield |
|---|---|
| With Thiamine hydrochloride; triethylamine In N,N-dimethyl-formamide at 75℃; | 80% |
| With 3-hexylbenzothiazolium bromide; triethylamine In ethanol at 100℃; for 0.5h; Temperature; Reagent/catalyst; Inert atmosphere; | 63.5% |
| With triethylamine; 3-ethylbenzothiazolium bromide In ethanol at 100℃; for 0.5h; Product distribution; Mechanism; different reagents, solvents catalysts, reaction time and temperature; |
| Conditions | Yield |
|---|---|
| With Amberlyst A26-OH- form resin In acetonitrile at 20℃; for 3h; Solvent; | 80% |
| With sodium hydroxide; ethanol; water at -22℃; | |
| With sodium hydroxide at 50℃; for 1h; Temperature; Reagent/catalyst; | 15.35 g |
| Conditions | Yield |
|---|---|
| With [IrCl(COD)(C3H2N2(3,4,5-trimethoxybenzyl)(n-Bu))]; potassium hydroxide at 120℃; for 7h; Inert atmosphere; | A n/a B 80% |
| With C40H50IrNP2 at 120℃; for 1h; Inert atmosphere; chemoselective reaction; | A 6 %Chromat. B 8 %Chromat. |
| Conditions | Yield |
|---|---|
| With silver dodecamolybdophosphate; oxygen In water at 60℃; under 3750.38 Torr; for 5h; Catalytic behavior; Reagent/catalyst; Autoclave; | A 72% B n/a C n/a |
| With phosphomolybdic acid; dihydrogen peroxide at 60℃; for 0.133333h; Catalytic behavior; | A 42% B n/a C n/a |
| With MoO40W12(3-)*Cr(3+); oxygen In water at 60℃; under 7500.75 Torr; for 20h; Autoclave; | A 12.9% B 8.6% C 5.9% |
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1,3-Dihydroxyacetone,with the CAS registry number 96-26-4, is also named as Dihydroxyacetone; 2-Propanone, 1,3-dihydroxy; Chromelin. The product's categories are ketones and organic materials. In addition, it is white powder which is stable, combustible and hygroscopic. Thic chemical has a sweet cooling taste and a characteristic odor. But, people should avoid contact with skin and eyes.
Physical properties about 1,3-Dihydroxyacetone are: (1)ACD/LogP: -0.779; (2)ACD/LogD (pH 5.5): -0.78; (3)ACD/LogD (pH 7.4): -0.78; (4)ACD/BCF (pH 5.5): 1.00 ; (5)ACD/BCF (pH 7.4): 1.00; (6)ACD/KOC (pH 5.5): 8.98; (7)ACD/KOC (pH 7.4): 8.98; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.455; (12)Molar Refractivity: 19.047 cm3; (13)Molar Volume: 70.187 cm3; (14)Polarizability: 7.551 10-24cm3; (15)Surface Tension: 53.7389984130859 dyne/cm; (16)Density: 1.283 g/cm3; (17)Flash Point: 97.331 °C; (18)Enthalpy of Vaporization: 52.34 kJ/mol; (19)Boiling Point: 213.704 °C at 760 mmHg; (20)Vapour Pressure: 0.0359999984502792 mmHg at 25°C
Preparation of 1,3-Dihydroxyacetone: It can be obtained by formaldehyde with calcium carbonate.
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Uses of 1,3-Dihydroxyacetone: It is an ingredient of suntan lotion that creates an artificial tan. It is also valuable as a chemical intermediate and as a catalyst in butadiene-styrene olymerization. This chemical is also can be used in organic synthesis. For example: It can react with (chloromethoxy-methyl)-benzene to get 1,3-bis[(benzyloxy)methoxy]-2-propanone. This reaction needs reagent diisopropylethylamine and solvent CH2Cl2 at ambient temperature. The reaction time is 24 hours. The yield is 79.3%.
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You can still convert the following datas into molecular structure:
1. SMILES: O=C(CO)CO;
2. InChI: InChI=1/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2.
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD | intraperitoneal | > 8gm/kg (8000mg/kg) | United States Patent Document. Vol. #4049795, | |
| rat | LD50 | intraperitoneal | 8750mg/kg (8750mg/kg) | United States Patent Document. Vol. #4049795, | |
| rat | LDLo | oral | 80gm/kg (80000mg/kg) | United States Patent Document. Vol. #4049795, |
