4-allylanisole 4-allylanisole

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:140-67-0

mdl number:mfcd00008653

einecs number:205-427-8

rtecs number:bz8225000

brn number:1099454

pubchem number:24845877

physical property data

1. physical property data

1. properties: colorless liquid with anise and grass aroma.

2. density (g/ml, 25/4℃): 0.965

3. refractive index_(n²⁰ _d): 1.5195

4. flash point (ºc): 81

5. boiling point (ºc, normal pressure): 216, 102ºc (2133pa)

6. solubility: soluble in ethanol and chloroform, insoluble in water

7. relative density (20℃, 4℃): 0.9612

8. liquid phase standard hot melt (j·mol^-1·k^-1): 353.5

toxicological data

2. toxicological data:

1. acute toxicity: rat oral ld50: 1230 mg/kg;

rat intraperitoneal ld50: 1030 mg/kg;

the mouse is ld50: 1250 mg/kg;

rabbit skin ld50:> 5 mg/kg;

mouse abdominal cavity ld50: 1260 mg/kg .

2. chronic toxicity/carcinogenicity

mouse oral tdlo: 97 gm/kg/1y-c;

mouse intraperitoneal tdlo: 111 mg /kg;

mouse subcutaneous tdlo: 140 mg/kg/22d-i

mouse oral td: 195 gm/kg/1y-c

3. teratogenicity

rat oral: 2 gm/kg

mouse abdominal cavity: 80mg/kg

ecological data

3. ecological data:

1. other harmful effects: this substance may be harmful to the environment, and special attention should be paid to water bodies.

molecular structure data

5. molecular property data:

1. molar refractive index: 46.83

2. molar volume (cm³/mol): 157.8

3 , isotonic specific volume (90.2k):369.3

4. surface tension (dyne/cm): 29.9

5. polarizability (10^-24cm³): 18.56

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: 1

4. number of rotatable chemical bonds: 3

5. number of tautomers: none

6. topological molecule polar surface area 9.2

7. number of heavy atoms: 11

8. surface charge: 0

9. complexity: 112

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. stable under normal temperature and pressure.

2. harmful if taken orally, irritating to eyes, respiratory system and skin.

3. found in flue-cured tobacco leaves.

4. naturally found in turpentine, various basil oils and tarragon oils.

storage method

store sealed in a dry and cool place.

synthesis method

1. obtained from the fractionation of turpentine or tarragon oil.
2. obtained from the reaction of allyl bromide and magnesium p-methoxyphenol.

purpose

1. spices. mainly used for preparing spices, beer flavors and seasonings. used in baked goods, alcoholic and non-alcoholic beverages, gums, candies, preserves, ice cream, fish, salads, sauces, vinegar, etc.