β-Caryophyllene

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:87-44-5

MDL number:MFCD00075925

EINECS number:201-746-1

RTECS number:DT8400000

BRN number:2044564

PubChem number:24893184

Physical property data

1. Properties: Colorless to light yellow oily liquid with mild clove aroma. 2. Density (g/mL, 25/4℃): 0.9052

3. Relative vapor density (g/mL, air=1): Not determined

4. Melting point (ºC): Not determined Confirm

5. Boiling point (ºC, normal pressure): 122

6. Boiling point (ºC, 5.2kPa): 256℃ (1.013×105Pa), 118～121℃ (1333Pa )

7. Refractive index _(n²⁰_D): 1.49868. Flash point (ºC): 97

9. Specific rotation (º): -5.2, -9 (º, C=1, DIOXANE)

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. Oil and water (octanol/water) Log value of distribution coefficient: Undetermined

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

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

19. Solubility: Insoluble in water, soluble in ethanol

Toxicological data

1. Acute toxicity: rat tracheal LD: >48mg/kg

2. Neurotoxicity: rabbit skin test: 500 mg/24H

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 66.59

2. Molar volume (cm³/mol): 228.4

3. Isotonic specific volume (90.2K ): 533.3

4. Surface tension (dyne/cm): 29.7

5. Dielectric constant (F/m): 2.61

6. Extreme Chemical rate (10^-24cm³): 26.40

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 4.4

2.   Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Topology Molecular polar surface area (TPSA): 0

6. Number of heavy atoms: 15

7. Surface charge: 0

8. Complexity: 293

9. The number of isotope atoms: 0

10. The number of determined atomic stereocenters: 2

11. The number of uncertain atomic stereocenters: 0

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12. Determined number of chemical bond stereocenters: 1

13. Uncertain number of chemical bond stereocenters: 0

14. Number of covalent bond units: 1

Properties and stability

1. Natural products are found in essential oils such as clove oil, clove stem oil, Ceylon cinnamon oil, cinnamon leaf oil, lavender oil, thyme oil, pepper oil, and pimento oil.

2. Found in burley tobacco leaves.

Storage method

Tightly packed in brown glass bottles. Store in a cool place.

Synthesis method

1. It is separated from clove leaf oil, clove stem oil, cinnamon leaf oil, etc.

2. Tobacco: BU, 14.

Purpose

1. Our country’s GB 2670-1996 stipulates that edible spices are allowed to be used.

2. It is used in the blending of spicy-flavored daily chemicals and food flavors and in the coordination of tobacco flavors. It also has a good effect on increasing the burnt-sweet aroma.

3. Mainly used as raw materials for the synthesis of fragrances, such as the synthesis of acetyl caryophyllene, etc.