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2,2-Dimethylbutane

admin — Tue, 11 Jun 2024 10:23:02 +0000

Structural formula

Business number	01K7
Molecular formula	C6H14
Molecular weight	86.18
label	new hexane, Neohexane, gasoline additives

Numbering system

CAS number:75-83-2

MDL number:MFCD00009321

EINECS number:200-906-8

RTECS number:EJ9300000

BRN number:1730736

PubChem number:24864699

Physical property data

1. Properties: colorless liquid with a slight odor at room temperature. ^[1]

2. Melting point (℃): -99.9^[2]

3. Boiling point (℃): 49.7^[3]

4. Relative density (water = 1): 0.649^[4]

5. Relative vapor Density (air=1): 3.0^[5]

6. Saturated vapor pressure (kPa): 36.9 (20℃)^[6]

7. Heat of combustion (kJ/mol): -4159.5^[7]

8. Critical temperature (℃): 216.2^[8]

9. Critical pressure (MPa): 3.1^[9]

10. Octanol/water partition coefficient: 3.82^[10]

11. Flash point (℃): -47.8 (CC) ^[11]

12. Ignition temperature ( ℃): 405^[12]

13. Explosion upper limit (%): 7.0^[13]

14. Explosion Lower limit (%): 1.2^[14]

15. Solubility: insoluble in water, soluble in ethanol, ether, acetone, benzene, easily soluble in petroleum ether, tetrachlorine carbon. ^[15]

16. Flash point (oC): 425

17. Critical density (g·cm^-3) : 0.241

18. Critical volume (cm³·mol^-1): 358

19. Critical compression factor: 0.279

20. Eccentricity factor: 0.234

21. van der Waals area (cm²·mol^-1): 9.830×10⁹

22. van der Waals volume (cm³·mol^-1): 68.240 p>

23. Heat of evaporation (b.p,) (kJ/mol): 26.322

24. Heat of fusion (kJ/mol): 0.5798

25. Heat of generation ( 25 oC, liquid, constant pressure) / (kJ·mol): -213.53

26. Specific heat capacity (25 oC, liquid, constant pressure) / [kJ/(kg·K)]: 2.20

27. Total combustion calorific value (KJ/mol): 4121.29

28. Minimum combustion calorific value (KJ/mol): 3842.97

29. Aniline point ( oC): 81.2

30. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -4175.76

31. Gas phase standard claimed heat (Enthalpy) (kJ·mol^-1): -186.10

32. Gas phase standard entropy (J·mol^-1·K^-1): 358.4

33. Gas phase standard free energy of formation (kJ·mol^-1): -9.9

34. Gas phase Standard hot melt (J·mol^-1·K^-1): 141.5

35. Liquid phase standard combustion heat (enthalpy) (kJ· mol^-1): -4148.06

36. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -213.80

37. Liquid phase standard entropy (J·mol^-1·K^-1): 274.26

38. Liquid phase standard Free energy of formation (kJ·mol^-1): -12.80

39. Liquid phase standard hot melt (J·mol^-1·K^-1)：189.67

Toxicological data

1. Acute poison?? No data available

2. Irritation No data available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No data yet

4. Other harmful effects^[16] This substance may be harmful to the environment and should be Pay special attention to contamination of surface water, soil, atmosphere and drinking water.

Molecular structure data

1. Molar refractive index: 29.81

2. Molar volume (cm³/mol): 127.6

3. Isotonic specific volume (90.2K ): 265.9

4. Surface tension (dyne/cm): 18.8

5. Dielectric constant (F/m): 1.88

6. Polar Chemical rate (10^-24cm³): 11.81

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 29.8

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. The chemical properties are relatively stable, and halogenation reaction occurs under the action of sunlight or ultraviolet light to generate halogen derivatives. During the nitrification reaction, nitro compounds are produced. Solubility: Insoluble in water, miscible with alcohol, ether, acetone, benzene and petroleum ether. The solubility is similar to that of hexane and 2-methylpentane. Steam and air can easily form explosive mixtures, which can cause combustion and explosion when exposed to open flames or high heat.

2. Stability^[17] Stability

3. Incompatible substances^[18] Strong oxidants, strong acids, strong bases, halogens

4. Polymerization hazards^[19] No polymerization

Storage method

Storage Precautions^[20]Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 29℃. Keep container tightly sealed. should be kept away from oxidizer, do not store together. 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

Refining method: Unsaturated compounds are removed by washing with concentrated sulfuric acid. Moisture can be removed with calcium chloride, phosphorus pentoxide, metallic sodium or solid desiccant.

Purpose

1. Gas chromatography analysis standards. Agrichemical intermediates. It has a high octane number and can be used as an additive for motor gasoline and aviation gasoline.

2. Used as solvent, additive for aviation gasoline and motor gasoline, also used in organic synthesis and used as gas chromatography comparison sample. ^[21]

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2,3-Butanedione-oxime

admin — Fri, 07 Jun 2024 08:51:03 +0000

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

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.

2,7-dimethylquinoline

admin — Fri, 07 Jun 2024 08:11:05 +0000

Structural formula

Business number	0266
Molecular formula	C11H11N
Molecular weight	157.21
label	2,7-Methylquinaldine, m-Toluquinaldine

Numbering system

CAS number:93-37-8

MDL number:MFCD00006763

EINECS number:202-242-4

RTECS number:None

BRN number:None

PubChem number:24848739

Physical property data

1. Properties: needle-like crystals.

2. Density (g/mL, 25/4℃): 1.0611.

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

4. Melting point (oC): 61

5. Boiling point ( oC, normal pressure): 264～265

6. Boiling point (oC, 5.2kPa): Undetermined

7. Refractive index: 1.6075.

8. Flash point (oC): Not determined

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

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

19. Solubility: Soluble in ethanol, ether and benzene.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 51.83

2. Molar volume (cm³/mol): 149.3

3. Isotonic specific volume (90.2K ): 380.5

4. Surface tension (dyne/cm): 42.1

5. Polarizability (10-24cm3): 20.54

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3

2. Number of hydrogen bond donors: 0

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 12.9

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 155

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

Storage method

This product should be sealed and stored away from light.

Synthesis method

Heat the aniline with iodine to 170-175°C, add acetone dropwise, and stir vigorously while collecting the distillate. Aniline and the middle fraction 2,2,4 trimethyl-1,2-dihydroquinoline are separated from the reaction mixture and distillate by distillation under reduced pressure. The latter is heated and reacted with anhydrous aniline, metallic sodium and copper powder, and fractionated under reduced pressure from the reactants to obtain 2,4-dimethylquinoline with a yield of 80-90%.

Purpose

Used in organic synthesis. Dye intermediates. ??

2,4,6-Trihydroxybenzoic acid

admin — Thu, 30 May 2024 09:37:08 +0000

Structural formula

Business number	01TL
Molecular formula	C7H6O5
Molecular weight	170.12
label	Phloroglucinol formic acid, 2,4,6-Trihydroxybenzoic acid monohydrate, Phloroglucinol carboxylic acid, Phloroglucinic acid, Phloroglucinolcarboxylic acid

Numbering system

CAS number:83-30-7

MDL number:MFCD00002453

EINECS number:201-467-5

RTECS number:DH8910000

BRN number:2212148

PubChem number:24889588

Physical property data

1. Physical property data

1. Character: Uncertain.

2. Density (g/mL,25/4℃) : Unsure

3. Relative vapor density (g/mL,AIR=1): Unsure

4. Melting point (oC):210

5. Boiling point (oC,Normal pressure): Uncertain

6. Boiling point (oC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flash Point (oC): Unsure

9. Specific optical rotation (o): Unsure

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

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

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

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

14. Critical temperature (oC): Unsure

15. Critical pressure (KPa): Unsure

16. Oil and water (octanol/Log value of water) partition coefficient: Uncertain

17. Explosion limit (%,V/V): Unsure

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

19. Solubility: Uncertain.

Toxicological data

Acute toxicity:

Mouse abdominal cavity LD50: >800 mg/kg;

Ecological data

None

Molecular structure data

None

Compute chemical data

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

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 15

6. Topological molecule polar surface area 98

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 169

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

Storage method

None

Synthesis method

None

Purpose

None

2,5-Dimethyl-1-phenylpyrrole

admin — Mon, 27 May 2024 08:50:38 +0000

Structural formula

Business number	01TG
Molecular formula	C12H13N
Molecular weight	171.24
label	1-phenyl-2,5-dimethylpyrrole, 2,5-Dimethyl-1-phenyl-1H-pyrrole, 1-Phenyl-2,5-dimethylpyrrole

Numbering system

CAS number:83-24-9

MDL number:MFCD00022464

EINECS number:201-461-2

RTECS number:None

BRN number:124370

PubChem ID:None

Physical property data

1. Physical property data

1. Character: Uncertain

2. Density (g/mL,25/4℃): Unsure

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

4. Melting point (oC):50-51

5. Boiling point (oC,Normal pressure):155-160

6. Boiling point (oC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flash Point (oC): Unsure

9. Specific optical rotation (o): Unsure

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

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

12. Saturation vapor pressure (kPa,60oC): Unsure

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

14. Critical temperature (oC): Unsure

15. Critical pressure (KPa): Unsure

16. Oil and water (octanol/Log value of the partition coefficient (water): Uncertain

17. Explosion limit ( %,V/V): Unsure

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

19. Solubility: Uncertain.

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 56.33

2. Molar volume (m³/mol）：177.7

3. Isotonic specific volume (90.2K ): 427.1

4. Surface Tension (dyne/cm):33.3

5. Polarizability（10^-24cm³):22.33

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 4.9

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 151

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

Storage method

None

Synthesis method

None

Purpose

None