Safrole Safrole

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:94-59-7

MDL number:MFCD00005841

EINECS number:202-345-4

RTECS number:CY2800000

BRN number:136380

PubChem number:24899851

Physical property data

1. Properties: colorless or slightly yellow liquid with the unique aroma of sassafras tree.

2. Density (g/mL, 20℃): 1.096

3. Phase relative density (20℃, 4℃): 1.1000

4. Melting point (ºC): 11.2

5. Boiling point (ºC, normal pressure): 233 ~235

6. Refractive index at room temperature (n²⁰): 1.5381

7. Refractive index _(n²⁰_D): 1.537

8. Flash Point (ºC): 100

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 63.8ºC): 1

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

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol /water) logarithmic value of the distribution coefficient: Undetermined

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

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

19. Solubility: Easily soluble in alcohol, miscible with chloroform and ether, insoluble in water and glycerin.

Toxicological data

Carcinogenic

Ecological data

None

Molecular structure data

1. Molar refractive index: 46.32

2. Molar volume (cm³/mol): 145.0

3. Isotonic specific volume (90.2K ): 368.0

4. Surface tension (dyne/cm): 41.4

5. Polarizability (10-24cm3): 18.36

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: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 18.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 167

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. Exist in smoke.

2. Naturally found in sassafras oil, camphor oil, nutmeg oil, and cinnamon leaf oil.

3. Easily discolored in strong acid and alkali.

4. Carcinogenic.

Storage method

Packed in galvanized iron drums or glass bottles. Store in a cool and dry place. Keep away from fire and heat sources

Synthesis method

1. Natural sassafras mainly exists in natural plant essential oils such as sassafras oil, camphor oil, South American Brazilian sassafras oil, and North American sassafras oil. It can be isolated from the above essential oils.

2.Obtained from the isomerization of safrole.

Purpose

1. Safrole can eliminate the smell of grease in soap and is often used to prepare soap flavors.

2. Mainly used for the synthesis of jasmonaldehyde and vanillin.