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Home> Encyclopedia >Acidity Regulators>Pharmaceutical Intermediates>Organic Intermediate
1,3-Dihydroxyacetone structure
1,3-Dihydroxyacetone structure

1,3-Dihydroxyacetone

Iupac Name:1,3-dihydroxypropan-2-one
CAS No.: 96-26-4
Molecular Weight:90.07794
Modify Date.: 2022-11-06 13:05
Introduction: 1,3-Dihydroxyacetone can be used as artificial tanning agent. View more+
1. Names and Identifiers
1.1 Name
1,3-Dihydroxyacetone
1.2 Synonyms

1,3-dihydroxy-2-propanon 1,3-Dihydroxy-2-propanone 1,3-Dihydroxydimethyl ketone 1,3-dihydroxypropan-2-one 1,3-Dihydroxypropanone 2-Propanone, 1,3-dihydroxy 2-Propanone, 1,3-dihydroxy- 4-01-00-04119 4-01-00-04119 (Beilstein Handbook Reference) a,a'-Dihydroxyacetone acetone, dihydroxy- Aliphatic ketone Bis(hydroxymethyl) Ketone Chromelin Dihydroxy acetone dihydroxy-acetone Dihyxal EINECS 202-494-5 glycerone Ketochromin Magic Tan Man-Tan MFCD00004670 PROPANE-1,3-DIOL-2-ONE Protosol Quick Tan Tan Tone Tanorama

1.3 CAS No.
96-26-4
1.4 CID
670
1.5 EINECS(EC#)
202-494-5
1.6 Molecular Formula
C3H6O3 (isomer)
1.7 Inchi
InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
1.8 InChkey
RXKJFZQQPQGTFL-UHFFFAOYSA-N
1.9 Canonical Smiles
C(C(=O)CO)O
1.10 Isomers Smiles
C(C(=O)CO)O
2. Properties
2.1 Density
1.283
2.1 Melting point
75-80℃
2.1 Boiling point
213.7°Cat760mmHg
2.1 Refractive index
1.455
2.1 Flash Point
97.3°C
2.1 Precise Quality
90.03170
2.1 PSA
57.53000
2.1 logP
-1.45990
2.1 Solubility
>250 g/L (20 ºC)
2.2 Λmax
270(H2O)nm
2.3 Appearance
white powder
2.4 Storage
Refrigerator (+4°C)
2.5 Chemical Properties
white powder
2.6 Color/Form
Crystalline powder
Colorless, crystalline solid
2.7 Decomposition
When heated to decomposition it emits acrid smoke and irritating vapors.
2.8 Odor
Characteristic odor
2.9 pKa
12.45±0.10(Predicted)
2.10 Water Solubility
>250 g/L (20 oC)
2.11 Spectral Properties
MASS: 743 (NIST/EPA/MSDC Mass Spectral Database, 1990 version)
IR: 6302 (Coblentz Society spectral collection)
UV: 2-9 (Phillip et al., Organic Electronic Spectral Data, John Wiley & Sons, New York)
2.12 Stability
Stable. Combustible. Hygroscopic.
2.13 StorageTemp
Store at +2°C to +8°C.
3. Use and Manufacturing
3.1 Definition
ChEBI: A ketotriose consisting of acetone bearing hydroxy substituents at positions 1 and 3. The simplest member of the class of ketoses and the parent of the class of glycerones.
3.2 Usage
1,3-Dihydroxyacetone can be used as artificial tanning agent.
4. Safety and Handling
4.1 Risk Statements
S24/25
4.1 Safety Statements
S24/25
4.1 Exposure Standards and Regulations
Certification of this color additive when used as in drugs is not necessary for the protection of the public health, and therefore batches thereof are exempt from the certification pursuant to section 721(c) of the act. Dihydroxyacetone may be safely used in amounts consistent with good manufacturing practice in externally applied drugs intended solely or in part to impart a color to the human body.
Certification of this color additive when used in cosmetics is not necessary for the protection of the public health, and therefore batches thereof are exempt from the certification pursuant to section 721(c) of the act. Dihydroxyacetone may be safely used in amounts consistent with good manufacturing practice in externally applied cosmetics intended solely or in part to impart a color to the human body.
4.2 Octanol/Water Partition Coefficient
log Kow = -0.71 (est)
4.3 DisposalMethods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
4.4 RIDADR
OTH
4.4 Safety Profile
Mutation data reported. When heated to decompositionit emits acrid smoke and irritating vapors. 1,3-Dihydroxyacetone Preparation Products And Raw materials Preparation Products
4.5 Report

The IUPAC name of?Dihydroxyacetone is 1,3-dihydroxypropan-2-one.?With the?CAS registry number 96-26-4, it is also named as?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.?

The other characteristics of this product can be summarized as:?(1)ACD/LogP: -0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.78; (4)ACD/LogD (pH 7.4): -0.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.96; (8)ACD/KOC (pH 7.4): 8.96; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.455; (12)Molar Refractivity: 19.04 cm3; (13)Molar Volume: 70.1 cm3; (14)Polarizability: 7.55×10-24 cm3; (15)Surface Tension: 53.7 dyne/cm; (16)Enthalpy of Vaporization: 52.34 kJ/mol; (17)Vapour Pressure: 0.0358 mmHg at 25°C; (18)Rotatable Bond Count: 2; (19)Tautomer Count: 3; (20)Exact Mass: 90.031694; (21)MonoIsotopic Mass: 90.031694; (22)Topological Polar Surface Area: 57.5; (23)Heavy Atom Count: 6.

Preparation of?Dihydroxyacetone: It can be obtained by?formaldehyde with?calcium carbonate.

Uses of?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%.

People can use the following data to convert to the molecule structure.
1.?SMILES: O=C(CO)CO;
2.?InChI: InChI=1/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2.

The following are the toxicity data which has been tested.?

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,

4.6 Specification

The IUPAC name of?Dihydroxyacetone is 1,3-dihydroxypropan-2-one.?With the?CAS registry number 96-26-4, it is also named as?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.?

The other characteristics of this product can be summarized as:?(1)ACD/LogP: -0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.78; (4)ACD/LogD (pH 7.4): -0.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.96; (8)ACD/KOC (pH 7.4): 8.96; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.455; (12)Molar Refractivity: 19.04 cm3; (13)Molar Volume: 70.1 cm3; (14)Polarizability: 7.55×10-24 cm3; (15)Surface Tension: 53.7 dyne/cm; (16)Enthalpy of Vaporization: 52.34 kJ/mol; (17)Vapour Pressure: 0.0358 mmHg at 25°C; (18)Rotatable Bond Count: 2; (19)Tautomer Count: 3; (20)Exact Mass: 90.031694; (21)MonoIsotopic Mass: 90.031694; (22)Topological Polar Surface Area: 57.5; (23)Heavy Atom Count: 6.

Preparation of?Dihydroxyacetone: It can be obtained by?formaldehyde with?calcium carbonate.

Uses of?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%.

People can use the following data to convert to the molecule structure.
1.?SMILES: O=C(CO)CO;
2.?InChI: InChI=1/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2.

The following are the toxicity data which has been tested.?

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,

4.7 Toxicity
CHROMELIN ? DIHYDROXYACETONE ? 1,3DIHYDROXYACETONE ? 1,3-DIHYDROXYPROPANONE ? DIHYXAL ? NSC-24343 ? OTAN ? OXATONE ? SOLEAL ? 2PROPANONE, 1,3-DIHYDROXY- ? TRIULOSE ? VITICOLOR
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 Chemical Properties
white powder
8.1 Chemical Properties
Dihydroxyacetone has a characteristic sweet, cooling aroma.
8.2 Occurrence
A derivative of naturally occurring starch
8.3 Uses
1,3-Dihydroxyacetone can be used as artificial tanning agent.
8.4 Uses
1,3-Dihydroxyacetone (DHA) is a self-tanning agent used in cosmetics designed to provide a tanned appearance without the need for sun exposure. It is also a uV protector and a color additive. As a self-tanning agent, it reacts with amino acids found on the skin’s epidermal layer. Its effects last only a few days as the color it provides fades with the natural shedding of the stained cells. Reportedly, it works best on slightly acidic skin. DHA, when combined with lawsone, becomes an FDA Category I (approved) uV protectant. In 1973, the FDA declared that DHA is safe and suitable for use in cosmetics or drugs that are applied to color the skin, and has exempted it from color additive certification.
8.5 Uses
These Secondary Standards are qualified as Certified Reference Materials. These are suitable for use in several analytical applications including but not limited to pharma release testing, pharma method development for qualitative and quantitative analyses, food and beverage quality control testing, and other calibration requirements.
9. Computational chemical data
  • Molecular Weight: 90.07794g/mol
  • Molecular Formula: C3H6O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: -1.4
  • Exact Mass: 90.031694049
  • Monoisotopic Mass: 90.031694049
  • Complexity: 44
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 57.5
  • Heavy Atom Count: 6
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASggAIAAAAAAgAIAIAQAAIAAAAAAAAAAABAAAAAEAAAAAAAQAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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