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1,3-Dihydroxyacetone

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Name

1,3-Dihydroxyacetone

EINECS 202-494-5
CAS No. 96-26-4 Density 1.283 g/cm3
Solubility >250 g/L (20 °C) in water Melting Point 75-80 °C
Formula C3H6O3 Boiling Point 213.7 °C at 760 mmHg
Molecular Weight 90.08 Flash Point 97.3 °C
Transport Information Appearance white powder
Safety 24/25 Risk Codes
Molecular Structure Molecular Structure of 96-26-4 (1,3-Dihydroxyacetone) Hazard Symbols
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;

 

1,3-Dihydroxyacetone Consensus Reports

Reported in EPA TSCA Inventory.

1,3-Dihydroxyacetone Specification

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.

Preparation of 1,3-Dihydroxyacetone

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%.

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,

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