3-hydroxy-2-butanone

Structural formula

• 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:513-86-0

MDL number:MFCD00004521

EINECS number:208-174-1

RTECS number:EL8790000

BRN number:385636

PubChem ID:None

Physical property data

1. Properties: The dimer is a white crystalline powder, and the monomer is a colorless or light yellow liquid with a pleasant creamy aroma.

2. Density (g/ cm³, 25/4℃): 1.013

3. Relative density (20℃, 4℃): 1.0101

4. Melting point (ºC): 15

5. Boiling point (ºC, normal pressure): 148

6. Refractive index at room temperature (n ²⁰): 1.4141

7. Refractive index _(n²⁰_D): 1.417

8. Flash point (ºC): 50

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

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

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

19. Solubility: Miscible in water, soluble in ethanol and propylene glycol, slightly soluble in ether, almost insoluble in vegetable oil.

Toxicological data

1. Skin/eye irritation data: Standard Draize test rabbit direct contact with skin: 500mg/24HREACTION SEVERITY: moderate;

2. Acute toxicity: rat oral LD50: >5gm/kg, No details except lethal dose;

Rat subcutaneous LDLo: 14gm/kg, peripheral nerve and sensory – flaccid paralysis without anesthesia (usually neuromuscular blockade), behavior – convulsion or epilepsy;

Rabbit transdermal LD50: >5gm/kg, no details except lethal dose;

Rat oral TDLo: 66 gm/kg/13W-C, liver weight Changes in blood – normocytic nutritional anemia and total metabolism – weight loss or reduced weight gain;

3. Reproductive toxicity: rat DOSE Oral TDLo: 42 days before male mating: 12600mg/kg SEX/DURATION, effects

The father’s testicles, epididymis, and sperm ducts.

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 22.10

2. Molar volume (cm³/mol): 89.5

3. Isotonic specific volume (90.2K ): 210.4

4. Surface tension (dyne/cm): 30.4

5. Polarizability (10^-24cm³): 8.76

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.3

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

p>

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 3

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 58.6

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Use and store according to specifications. It will not decompose and avoid contact with oxides.

2. Exist in flue-cured tobacco leaves, burley tobacco leaves, oriental tobacco leaves and smoke.

3. Naturally found in cream, cocoa, wine and strawberries.

Storage method

Stored at 2-8°C in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. Obtained from the reduction of diacetyl.

2. Tobacco: FC, BU, OR, 40; FC, 40.

Purpose

1. This product has a milk aroma and is a permitted edible spice according to my country’s GB2760-86. It is mainly used to prepare cream, dairy products, yogurt and strawberry-type noon essences, and is also used in organic synthesis. 2. It can be used to prepare 2,3-butanedione, which is used to prepare flavors such as cream, dairy products, yogurt and strawberry.