BDMAEE

Structural formula

Business number	02AU
Molecular formula	C3H6O3
Molecular weight	90.08
label	1,3-dihydroxy-2-propanone, Propane-1,3-diol-2-one, 1,3-Dihydroxy-2-propanon, 1,3-Dihydroxydimethylketone

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:96-26-4

MDL number:None

EINECS number:202-494-5

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Appearance: White powdery crystal with sweet taste

2. Density (g/mL, 25℃): Undetermined

3. Relative vapor density ( g/mL, air=1): Undetermined

4. Melting point (ºC): 75-80

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg,ºC ): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined Determined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Easily soluble in organic solvents such as water, ethanol, ether and acetone

Toxicological data

1. Acute toxicity: Rat oral LDLo: 80mg/kg; Rat intraperitoneal LD50: 8750mg/kg; Rabbit intraperitoneal LD: >8mg/kg;

2. Mutagenicity

Mutation of Salmonella typhimurium: 100μg/plate;

Mutation of Salmonella typhimurium: 1mg/plate;

E. coli mutation: 3300μmol/L;

DNA repair of Bacillus subtilis: 2ppm

Ecological data

None

Molecular structure data

1. Molar refractive index: 19.04

2. Molar volume (cm³/mol): 70.1

3. Isotonic specific volume (90.2K ): 190.0

4. Surface tension (dyne/cm): 53.7

5. Polarizability (10-24cm3): 7.55

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -1.4

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

p>

4. Number of rotatable chemical bonds: 2

5.��Number of isomers: 3

6. Topological molecule polar surface area 57.5

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 44

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

Used in organic synthesis, biochemical research, substrate for galactose oxidase, and artificial tanning agent.

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