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2-Ethylbutyraldehyde

admin 6月 7th, 2024 News

2-ethylbutyraldehyde structural formula

Structural formula

Business number	02CY
Molecular formula	C6H12O
Molecular weight	100.16
label	3-formylpentane, a-ethylbutyraldehyde, 3-Formylpentane, 2-Ethylbutanal

Numbering system

CAS number:97-96-1

MDL number:MFCD00006985

EINECS number:202-623-5

RTECS number:ES2625000

BRN number:1209330

PubChem number:24846958

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25?): 0.81-0.84

3. Relative vapor density (g/mL, air=1): 3.45

4. Melting point (ºC): -89

5. Boiling point (ºC, normal pressure): 117~119 (21.3kpa)

6. Relative density (20?, 4?): 0.8150

7. Refractive index _(n²⁰_D): 1.402

8. Flash point (ºC): 21.1

9. Relative density (25?, 4?): 0.8106

10. Refractive index at room temperature (n²⁰): 1.4024

11. Refractive index at room temperature (n²⁵): 1.4002

12. Saturated vapor pressure (kPa, 20ºC): 1.83

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

17. Explosion upper limit (%, V/V): 7.7

18. Lower explosion limit (%, V/V): 1.2

19. Solubility: Insoluble in water, miscible in alcohol and ether.

Toxicological data

1. Skin/eye irritation: Start irritation test: rabbit skin contact, 500mgREACTION SEVERITY, slight reaction; 2. Acute toxicity: rat oral LD50: 3980mg/kg; rat inhalation LCLo: 8000ppm/4H; rabbit skin contact LD50 :5990?L/kg;

Ecological data

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

Molecular structure data

1. Molar refractive index: 29.99

2. Molar volume (cm³/mol): 125.2

3. Isotonic specific volume (90.2K ): 277.1

4. Surface tension (dyne/cm): 23.9

5. Polarizability (10-24cm3): 11.88

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.5

2. Number of hydrogen bond donors: 0

3.?Number of ? bond receptors: 1

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 2

6. Topological molecules Polar surface area 17.1

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 46.1

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with strong oxidants, strong alkali, strong reducing agents and air.

2. Found in flue-cured tobacco leaves.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 10?. The packaging must be sealed and must not come into contact with air. They should be stored separately from oxidants, reducing agents, alkalis, etc. and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. It is formed by the condensation of diethylmethanol and anhydrous oxalic acid or sulfuric acid.
2. The new method is obtained by reacting a-Z, alkenyl crotonal with iron filings and acetic acid.

3. Tobacco: FC, 40.

Purpose

Used in organic synthesis, mixed with triethylaluminum and used as a two-component igniter in rocket propulsion systems.

2,3-Butanedione-oxime

admin 6月 7th, 2024 News

2,3-butanedione-oxime structural formula

Structural formula

Business number	018Z
Molecular formula	C4H7NO2
Molecular weight	101.11
label	BDM, Biacetyl monoxime, Diacetyl monoxime, 2,3-Butanedione oxime, diacetyl oxime, Methyl oxime ethyl ketone, Dimethylethylenedione monooxime, Reagent

Numbering system

CAS number:57-71-6

MDL number:MFCD00002116

EINECS number:200-348-5

RTECS number:EK3150000

BRN number:605582

PubChem number:24277826

Physical property data

1. Properties: White to light yellow crystalline powder.

2. Density (g/mL, 25/4?): Undetermined

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

4. Melting point (ºC): 74? (76?)

5. Boiling point (ºC, normal pressure): 185-186

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

7. Refractive index: Not determined

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

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

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

14. Critical temperature (ºC): Undetermined Determined

15. Critical pressure (KPa): Undetermined

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

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

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

19. Solubility: Slightly soluble in water , easily soluble in ethanol; ether and chloroform.

Toxicological data

1. Acute toxicity: mouse abdominal cavity LC50: 51mg/kg 2. Other multiple dose toxicity: rat abdominal cavity TDLo: 6850mg/kg/23D-I

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 25.36

2. Molar volume (cm³/mol): 93.9

3. Isotonic specific volume (90.2K): 224.8

4. Surface tension (dyne/cm): 32.7

5. Polarizability (10^-24cm³): 10.05

CalculateAcademic data

1. Reference value for calculation of hydrophobic parameters (XlogP): 0.4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

p>

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 5

6. Topological molecular polar surface area (TPSA): 49.7

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 106

10. Isotopic atoms Quantity: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond positions Number of stereocenters: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

with Ni²⁺ Pd²⁺ Co²⁺ ReO₄^{– etc. form a light yellow or orange complex, which is easily extracted by chloroform.}

Storage method

1. This product should be sealed and stored in a cool, dry place away from light.

2. The equipment in the production workshop must be sealed and the workshop must be well ventilated.

3. Packed in iron drums lined with plastic bags, placed in a cool and ventilated place to prevent heat and sunlight.

Synthesis method

1. Obtained from the reaction of methyl ethyl ketone and ethyl nitrite. Add methyl ethyl ketone and hydrochloric acid to the reaction pot, and immediately introduce ethyl nitrite gas. Keep the reaction at 40-55°C until the gas is exhausted. The ethanol generated by the reaction is evaporated under reduced pressure, and the distillation is stopped at 90°C to obtain diacetyl monooxime. The yield is 82-87%.

2.Mix methyl ethyl ketone and concentrated hydrochloric acid, heat to 40°C, introduce gaseous ethyl nitrite for reaction, and control the temperature at 40~ 45?:

After the reaction is completed, heat and steam out the fraction below 90°C (ethanol generated by the reaction), and the residue is crude diacetyl monooxime. Neutralize the crude product with concentrated ammonia until the pH value is 6 to 7, then dilute it with 1/2 of its volume of water, and distill away the ethanol until the distillate cannot burn. ,
Switch to superheated steam distillation, add an appropriate amount of refined salt to the collected diacetyl monooxime distillate, cool to below 0°C to precipitate crystals, filter, spin dry, then recrystallize with water, and dry to obtain the pure product.

Purpose

1. Pharmaceutical intermediates. Analytical reagents.

2.Used for qualitative inspection Ni²⁺ and Ni²⁺, Co2+, Pt⁴⁺ and Pd²⁺ are also used for photometric determination of urea and ureide.

2-Methyl-2-propanethiol

admin 6月 7th, 2024 News

2-Methyl-2-propanethiol structural formula

Structural formula

Business number	01JZ
Molecular formula	C4H10S
Molecular weight	90.20
label	tert-butyl mercaptan, tert-butyl mercaptan, tert-butyl mercaptan

Numbering system

CAS number:75-66-1

MDL number:MFCD00004857

EINECS number:200-890-2

RTECS number:TZ7660000

BRN number:505947

PubChem number:24852052

Physical property data

1. Properties: colorless liquid with unpleasant odor. ^[1]

2. Melting point (?): -0.5^[2]

3. Boiling point (?): 62~65^[3]

4. Relative density (water=1): 0.80^[4]

5. Relative vapor density (air=1): 3.1^[5]

6. Saturated vapor pressure (kPa): 19.0 (20?)^[6]

7. Critical pressure (MPa): 4.06^[7]

8. Octanol/water partition coefficient: 2.14^[8]

9. Flash point (?): -26 (CC) ^[9]

10. Solubility: slightly soluble in water , miscible in ethanol, ether, soluble in heptane, etc. ^[10]

Toxicological data

1. Acute toxicity^[11]

LD50: 4729mg/kg (rat oral)

LC50 : 22200ppm (rat inhalation, 4h); 16500ppm (mice inhalation, 4h)

2. Irritation ^[12] Rabbit eye 84mg, causing irritation.

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

4. Other harmful effects^[13] This substance is harmful to the environment and should be treated with special Pay attention to water pollution.

Molecular structure data

1. Molar refractive index: 28.44

2. Molar volume (cm³/mol): 108.6

3. Isotonic specific volume (90.2K ): 238.2

4. Surface tension (dyne/cm): 23.1

5. Polarizability (10^-24cm³)?11.27

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 1

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 25.1

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. Stability^[14] Stable

2. Incompatible substances^[15] Strong oxidants, acids, acid anhydrides, acid chlorides, alkali metals

3. Conditions to avoid contact^[16] Heating

4. Polymerization hazard^[17] No polymerization

5. Decomposition products^[18] Hydrogen sulfide

Storage method

Storage Precautions^[19] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 29°C. The packaging must be sealed and must not come into contact with air. They should be stored separately from oxidants, acids, alkali metals, etc. and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Obtained from the reaction of sulfo-tert-butane and zinc sulfide in alcohol.

Purpose

Used as an organic synthesis intermediate to prepare synthetic rubber. ^[20]

Archive for the category: News

2-Ethylbutyraldehyde

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

2,3-Butanedione-oxime

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

CalculateAcademic data

Properties and stability

Storage method

Synthesis method

Purpose

2-Methyl-2-propanethiol

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

PRODUCT