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Isoeugenyl acetate

6月 3rd, 2024 News

Isoeugenyl acetate structural formula

Structural formula

Business number 0264
Molecular formula C12H14O3
Molecular weight 206.24
label

2-Methoxy-4-(1-propenyl)benzoic acid ethyl ester,

3-Methoxy-4-acetoxyacrylbenzene,

4-acetoxy-3-methoxy-(1-propenyl)benzene,

2-Methoxy-4-propenylphenyl acetate

Numbering system

CAS number:93-29-8

MDL number:MFCD00026984

EINECS number:202-236-1

RTECS number:SL7940000

BRN number:None

PubChem number:24901118

Physical property data

1. Properties: White granular crystals. It has a fruity ester aroma and a faint spicy flavor.

2. Density (g/mL, 25/4?): 1.087

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

4. Melting point (ºC): 29

5. Boiling point (ºC, normal pressure): 282

6. Boiling point (ºC, 0.4kPa): Undetermined

p>

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

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

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

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

19. Solubility: Solubility in ethanol is 4%.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 60.16

2. Molar volume (cm3/mol): 192.0

3. Isotonic specific volume (90.2K ): 468.4

4. Surface tension (dyne/cm): 35.3

5. Polarizability (10-24cm3): 23.85

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers:

6. Topological molecular polar surface area.?TPSA): 35.5

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 235

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. The number of determined stereocenters of chemical bonds: 1

14. The number of uncertain stereocenters of chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be kept sealed, cool and dry.

Synthesis method

Boil iso-Euegnol and acetic anhydride in a reaction tank with an air condenser for 3 hours, then evaporate the acetic acid and residual acetic anhydride to obtain a solid, which is then refined by recrystallization with ethanol.

Purpose

Because of its stable aroma, it is used in soap fragrance. It is commonly used in the preparation of sweeteners for floral and herbal flavors. It is also commonly used as a fixative for carnation flavors and French flavors, and as a colloid agent for vanillin. The aroma is similar to clove. But it has a rose scent and a sweet pod-like scent.

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triiodomethane

6月 3rd, 2024 News

Triiodomethane structural formula

Structural formula

Business number 01JM
Molecular formula CHI3
Molecular weight 393.73
label

Seaiodoform,

yellow iodine,

iodoform,

IPG Dry Adhesive Strips,

Carbon triiodide,

Triiodomethane

Numbering system

CAS number:75-47-8

MDL number:MFCD00001069

EINECS number:200-874-5

RTECS number:PB7000000

BRN number:1697010

PubChem number:24881012

Physical property data

1. Characteristics: yellow powder or crystal with unpleasant odor. [1]

2. Melting point (?): 115~120[2]

3. Boiling point (?) :218[3]

4. Relative density (water = 1): 4.01[4]

5. Relative Vapor density (air = 1): 13.0[5]

6. Octanol/water partition coefficient: 3.03[6]

7. Solubility: Slightly soluble in water, soluble in benzene, ether and acetone. [7]

8. Crystal phase standard claims heat (enthalpy) (kJ·mol-1): 141.0

9. Gas phase standard claimed heat (enthalpy) (kJ·mol-1): 210.9

10. Gas phase standard entropy (J·mol-1 ·K-1): 355.62

11. Gas phase standard free energy of formation (kJ·mol-1): 178.0

12. Vapor phase standard hot melt (J·mol-1·K-1): 75.07

Toxicological data

1. Acute toxicity[8]

LD50: 355mg/kg (rat oral); 1184mg/kg (rabbit dermal )

LC50: 2657mg/m3 (mouse inhalation, 7h)

2. Irritation No information available

3. Mutagenicity [9] Microbial mutagenicity: Salmonella typhimurium 67?g/dish. Unprogrammed DNA synthesis and sister chromosome exchange in hamster embryos: 1mg/L.

Ecological data

1. Ecotoxicity[10] LC50: 2.92mg/L (96h) (fathead minnow, dynamic)

2. Biodegradability No data yet

3. Non-biodegradability [11] In the air, when the concentration of hydroxyl radicals When the concentration is 5.00×105 pieces/cm3, the degradation half-life is 55d (theoretical).

4. Other harmful effects [12] This substance is harmful to the environment and attention should be paid to atmospheric pollution.

Molecular structure data

1. Molar refractive index: 45.54

2. Molar volume (cm3/mol): 101.8

3. Isotonic specific volume (90.2K ): 291.2

4. Surface tension (dyne/cm): 66.7

5. Polarizability (10-24cm3): 18.05

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.7

2. Number of hydrogen bond donors: 0

3. Hydrogen bond numberNumber of isomers: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: None

6. Topological molecular poles Surface area 0

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 8

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. Stability[13] Stable

2. Incompatible substances[14] Strong oxidants, strong bases, alkali metals, mercury and its compounds

3. Conditions to avoid contact[15] Light, heat , friction, impact

4. Polymerization hazard[16] No polymerization

5. Decomposition products[17] Hydrogen iodide

Storage method

Storage Precautions[18] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Avoid light. The packaging is sealed. They should be stored separately from oxidants, alkalis, alkali metals, and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

It is obtained by halogenation and hydrolysis of acetone (or ethanol). First add water, sodium iodide and acetone into the reaction pot, add ice and cool down to 10°C. Slowly add sodium hypochlorite while stirring until the end point is reached when no turbidity occurs, and control the temperature not to exceed 20°C. Let it stand for 1 hour, suck off the supernatant, take out the iodoform layer and filter. Wash the filter cake with water until it is neutral, and then wash it with distilled water until there is no chlorine radical. Then dry it at 35-40? to get the finished product. In addition, this product can also be prepared by reacting chloroform with methyl iodide.

Purpose

1. Used as a preservative and disinfectant in medicine and biochemistry.

2. Used as chemical intermediates and preservatives. [19]

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acenaphthene

6月 3rd, 2024 News

acenaphthene structural formula

Structural formula

Business number 01TN
Molecular formula C12H10
Molecular weight 154.21
label

naphthoethane,

Naphthaethyl ring,

Versaphos,

naphthyl ring,

rylene,

acenaphthene,

Killer,

acenaphthene,

Er,

rylene,

Ethane naphthalene,

Naphthylene ethylene,

1,2-Dihydroacemaphthylene,

peri-Ethylenenaphthalene,

1,8-Ethylenenaphthalene,

Aromatic hydrocarbons

Numbering system

CAS number:83-32-9

MDL number:MFCD00003807

EINECS number:201-469-6

RTECS number:AB1000000

BRN number:386081

PubChem ID:None

Physical property data

1.Characteristics: white needle-like crystals. [1]

2. Melting point (?): 95[2]

3. Boiling point (?): 279 [3]

4. Relative density (water = 1): 1.024[4]

5. Relative vapor density (Air=1): 5.32[5]

6. Saturated vapor pressure (kPa): 1.33 (131.2?)[6]

7. Critical pressure (MPa): 3.1[7]

8. Octanol/water partition coefficient: 3.92[8]

9. Flash point (?): 120[9]

10. Explosion limit (%): 5.3[10]

11. Lower explosion limit (%): 0.8[11]

12. Solubility: insoluble in water, slightly soluble in ethanol, Soluble in chloroform, benzene, toluene, glacial acetic acid and petroleum ether. [12]

13. Gas phase standard combustion heat (enthalpy) (kJ·mol-1): -6307.3

14. Gas phase standard claimed heat (enthalpy) (kJ·mol-1): 156.0

15. Crystal phase standard combustion heat (enthalpy) (kJ·mol -1): -6221.6

16. Crystal phase standard claims heat (enthalpy) (kJ·mol-1): 70.3

Toxicological data

1. Acute toxicity[13] LD50: 600mg/kg (rat abdominal cavity)

2. Irritation strong> No data yet

3. Mutagenicity[14] Microbial mutagenicity: Salmonella typhimurium spp. 0.5nmol/dish (48h). Cytogenetic analysis: hamster lung 10mmol/L (6h)

Ecological data

1. Ecotoxicity[14]

LC50: 1.7mg/L (72h), 1.6mg/L (96h) (blackhead Minnow);

7.2mg/L (24h), 1.7mg/L (96h) (bluegill sunfish, static);

1.57mg/L (24h), 1.13mg/L??48h), 0.8mg/L (72h), 0.67mg/L (96h) (rainbow trout); 0.96mg/L (96h) (sugar shrimp, static)

EC50: 0.52mg/L (96h) (green algae); 0.5mg/L (96h) (Skeletonema costatum)

2. Biodegradability[15]

Aerobic biodegradation (h): 295~2448

Anaerobic biodegradation (h): 1180~9792

3. Abiotic degradation Properties[16]

Aqueous phase photolysis half-life (h): 3~60

Photolysis maximum light absorption wavelength range (nm ): 288~320

Photooxidation half-life in air (h): 0.879~8.79

Molecular structure data

1. Molar refractive index: 51.65

2. Molar volume (cm3/mol): 134.9

3. Isotonic specific volume (90.2K ): 357.2

4. Surface tension (dyne/cm): 49.2

5. Dielectric constant (F/m): 3.11

6. Polar Chemical rate (10-24cm3): 20.47

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: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

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

1. Flammable and irritating to eyes, respiratory system and skin. Appropriate protective clothing should be worn for heavy use. Avoid contact with eyes and skin. In case of contact with eyes, rinse immediately with plenty of water.

2. Stability[17] Stable

3. Incompatible substances[18] Strong oxidizing agent

4. Conditions to avoid contact[19] Heat

5. Aggregation hazards[20] No aggregation

Storage method

Storage Precautions[21] Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 35?. The packaging is 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. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. In high-temperature tar, it contains about 1.2%-1.8% acenaphthene. The wash oil separated from coal tar distillation is divided into various narrow fractions by distillation method, and industrial acenaphthene is produced from the 270-280°C fraction.

2. It can also be produced by the interaction between naphthalene and ethylene.

Purpose

1. Determination of aromatic aldehydes. Fungicides. Manufacturing of dyes and plastics.

2. Used as dye intermediates, pesticides, fungicides, etc. [22]

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