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.