2,3-butanedione

2,3-butanedione structural formula

2,3-butanedione structural formula

Structural formula

Business number 04SX
Molecular formula C4H6O2
Molecular weight 86.09
label

diacetyl,

diacetyl,

diacetyl,

Diacetyl,

Butanedione,

Biacetyl,

Dimethyl diketone,

food spices

Numbering system

CAS number:431-03-8

MDL number:MFCD00008756

EINECS number:207-069-8

RTECS number:EK2625000

BRN number:605398

PubChem number:24846980

Physical property data

1. Properties: light yellow-green oily liquid. It has the smell of benzoquinone, and the extremely dilute aqueous solution has a special butter oil aroma. The vapor has a chlorine-like smell.

2. Relative density (g/mL, 18.5/4℃): 0.9808

3. Relative density (20℃, 4℃): 0.980818.5

4. Melting point (ºC): -1.2

5. Boiling point (ºC, normal pressure): 88~89

6. Refractive index at room temperature (n20D): 1.3951

7. Refractive index (18ºC): 1.3933

8. Flash point (ºC): 7

9. Specific rotation (º): Undetermined

10. Gas phase standard heat of combustion (enthalpy) (kJ·mol -1): -2104.4

11. The gas phase standard claims heat (enthalpy) (kJ·mol-1): -327.1

12. Liquid phase standard combustion heat (enthalpy) (kJ·mol-1): -2065.7

13. Liquid phase standard claimed heat (enthalpy) (kJ·mol-1): -365.8

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 limit of explosion (%, V/V): Undetermined

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

19. Solubility: Miscible with ethanol and ether, soluble in about 4 parts of water.

Toxicological data

1. Acute toxicity: Oral – Rat LD50: 1580 mg/kg; Oral – Mouse LD50: 250 mg/kg.

2. Irritation data: Skin – Rabbit 500 mg/24 hours Moderate.

3. Highly flammable and its vapor is harmful if inhaled. Irritating to eyes, respiratory system and skin.

Ecological data

��Substances may be harmful to the environment and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 20.63

2. Molar volume (cm3/mol): 88.8

3. Isotonic specific volume (90.2K ): 201.4

4. Surface tension (dyne/cm): 26.4

5. Polarizability (10-24cm3):8.18

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 3

6. Topological molecule polar surface area 34.1

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 71.5

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

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. Natural products are found in laurel oil, celery seed oil, angelica root oil, raspberries, strawberries, cream, wine, etc. Because it is volatile, it only exists in the initial distillate of essential oils and distilled water. It has high vapor pressure and can evaporate quickly at room temperature. Miscible in ethanol, ether, most non-volatile oils and propylene glycol, soluble in glycerin and water, insoluble in mineral oil. Protective clothing should be worn when using.
2. Exist in flue-cured tobacco leaves, oriental tobacco leaves, and smoke.

3. Naturally found in the essential oils of Finnish pine, angelica and lavender, as well as Reunion geranium oil, Guava citronella oil and Laibai should be in the oil.

4. It is mostly generated when plant raw materials undergo water vapor.

Storage method

This product should be sealed and stored in a cool place. Storage temperature 4ºC

Synthesis method

1. In nature, diacetyl is widely found in essential oils of various plants, such as iris oil, angelica oil, laurel oil, etc. It is the main component of the fragrance of butter and other natural products. Industrial production of diacetyl is to treat methyl ethyl ketone with nitrous acid to generate butanone oxime, which is then decomposed with dilute sulfuric acid. Or use vinyl acetylene or methyl vinyl ketone to hydrate and then oxidize. In the laboratory, it can be prepared by oxidizing butanone with selenium dioxide, or by reacting diketoxime with sodium nitrite.

2. It can be obtained from high-content essential oils by the free method: add 1 part of essential oil to 2 parts of phosphoric acid to form a crystalline adduct C4H6O2·2H3PO4, and diacetyl will be released after adding water, such as If phosphoric acid is added in excess, the adduct will be liquid.
Obtained from glucose through special fermentation.
Synthesized using methyl ethyl ketone as starting material.
It is obtained by oxidizing butanone with sodium nitrite in the presence of hydrochloric acid, hydrolyzing it with sulfuric acid and then distilling it.

3. Tobacco: OR, 18; FC, 40.

4. Preparation method:

In a reaction bottle equipped with a stirrer, thermometer, reflux condenser, and dropping funnel (the lower end extends below the liquid level), add 2- Add 40g (0.56mol) of butanone (2), 52mL of concentrated hydrochloric acid, and dropwise add a solution of 40g (0.58mol) of sodium nitrite dissolved in 136mL of water at 50 to 60°C with vigorous stirring, and finish the addition in about 2 hours. Watch for nitric oxide escaping. After the addition is completed, transfer the reactants to a 5L reaction bottle, add a solution of 141g sodium nitrite dissolved in 240mL water, install air condensation, add dropwise a solution of 120mL concentrated sulfuric acid and 340mL water from the top of the condenser, and finish the addition in 10 minutes. . Leave the mixture for 2 days until the nitrite disappears (can be tested with potassium iodide-starch test paper). Add 200g of sodium sulfate and distill. Stop distillation when the distillate sample remains turbid after being mixed with 20% sodium hydroxide solution. The distilled liquid was dried with anhydrous sodium sulfate, re-distilled, and the fraction at 86-88°C was collected. The crude product thus obtained was dried over anhydrous sodium sulfate, distilled, and the fraction at 86-88°C was collected to obtain 16-18 g of 2,3-butanedione (1), with a yield of 33.3%-37.5%. [1]

Purpose

1. It is mainly used to prepare food flavors. It is the main spice of cream flavor. It can also be used in milk, cheese and other flavors. Such as berries, caramel, chocolate, coffee, cherries, vanilla beans, honey, cocoa, fruity aroma, wine aroma, tobacco aroma, rum, nuts, almonds, ginger, etc. It can also be used in trace amounts in fresh fruity fragrances for cosmetics or new flavors. Used as solvent and organic synthesis intermediate.

2. It can also be used as a hardener for gelatin. It is an important reagent for identifying nickel.

Resource:allhdi.com

1-Phenyl-1,3-butanedione 1-Phenyl-1,3-butanedione

1-phenyl-1,3-butanedione structural formula

Structural formula

Business number 026X
Molecular formula C10H10O2
Molecular weight 162.19
label

1-Phenylbutanedione-[1,3],α-acetylacetophenone,

benzoyl acetone,

Acetylbenzoylmethane,

α-acetyl acetophenone,

1-Benzoylacetone,

1-Benzoyl-2-propanone,

Benzoylacetone,

C6H5COCH2COCH3

Numbering system

CAS number:93-91-4

MDL number:MFCD00008786

EINECS number:202-286-4

RTECS number:EK3540200

BRN number:742413

PubChem number:24847841

Physical property data

1. Properties: Colorless crystals.

2. Refractive index at room temperature (n25): 1.567878

3. Relative density (25℃, 4℃ ): 1.059974

4. Melting point (ºC): 60

5. Boiling point (ºC, normal pressure): 261.5

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: 1.56775

8. Flash point (ºC): Not determined

9. Specific rotation (º): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined Determined

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

p>

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

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

19. Solubility: Easily soluble in Ethanol, ether and concentrated alkali solution, slightly soluble in cold water.

Toxicological data

Acute toxicity:

Oral LD50 >500mg/kg (rat)

Main irritant effects:

On skin: May cause inflammation.

In eyes: May cause irritation

Sensitization: No known sensitizing effects.

Ecological data

General Notes

Generally speaking, it is not harmful to water.

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 45.57

2. Molar volume (cm3/mol): 151.0

3. Isotonic specific volume (90.2K ): 377.0

4. Surface tension (dyne/cm): 38.7

5. Polarizability (10-24cm3): 18.06

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 5

6. Topological molecule polar surface area 34.1

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 178

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

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

None yet

Storage method

This product should be kept sealed.

Synthesis method

1. Reaction of acetophenone and ethyl acetate. Add 6g of sodium ethoxide to 20g of ethyl acetate under cooling, and then add 10g of acetophenone after 15 minutes. When benzoyl acetone begins to precipitate, add a small amount of anhydrous ether, filter after 4 hours, wash with ether, and dry. Then it was dissolved in water and acidified with acetic acid to isolate 10 g of benzoyl acetone. 2. Reaction of acetophenone and acetic anhydride. Add 20g acetophenone and 34g acetic anhydride and add sodium acetate under cooling (45g sodium acetate is dissolved in 100ml water). Then use boron trifluoride to make it a saturated solution. Distilled with water vapor, it started to be an oily substance. After cooling, crystals precipitated. It was extracted with diethyl ether, dried and then distilled to obtain 22.5g of the product. 3. React benzoyl chloride and ethyl acetoacetate in the solvent ether, react benzoyl chloride with sodium ethyl acetoacetate to obtain benzoyl acetoacetate, then add water and reflux for 5 hours, and distill it with water vapor to obtain benzoyl acetone.

2. Preparation method:

In a reaction bottle equipped with a stirrer, dropping funnel, and reflux condenser (with a calcium chloride drying tube on the top), add 300 mL of anhydrous ether and 5.6 g (0.23 mol) of metallic sodium wire, and cool slowly Slowly add 30g (0.23mol) of ethyl acetoacetate (2) dropwise, control the dropping speed, do not make the reaction too violent, and do not boil the ether. After adding, leave it overnight to form a white gel-like precipitate. While stirring, slowly add dropwise a solution of 32.4g (0.23mol) benzoyl chloride dissolved in 300mL anhydrous ether. After adding, leave it for 5 hours. Slowly add an appropriate amount of water to dissolve the resulting precipitate solution. The ether layer was separated and dried over anhydrous sodium sulfate. The ether was evaporated to obtain ethyl benzoyl acetoacetate as a dark yellow oil. The above oil obtained was refluxed with water for 5 hours, and then steam distilled. What initially came out was mainly acetophenone and a small amount of benzoyl acetone. When the distillate cools and begins to crystallize, replace the receiving bottle. Be careful not to condense the product in the condenser. After distillation, the distillate is cooled and filtered. Dissolve the solid in 1% sodium hydroxide solution, add carbon dioxide to saturation while cooling with ice water, and precipitate white needle-like crystalline benzoyl acetone. Filter and dry to obtain (1) 10g, mp58~60℃, yield 31%. [1]

Purpose

A reagent for the determination of thallium. Organic Synthesis.

BDMAEE:Bis (2-Dimethylaminoethyl) Ether

CAS NO:3033-62-3

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