Thymol

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:89-83-8

MDL number:MFCD00002309

EINECS number:201-944-8

RTECS number:XP2275000

BRN number:1907135

PubChem number:24899889

Physical property data

1. Properties: It is colorless crystal or colorless crystalline powder with spicy and herbal smell, similar to the aroma of thyme. 2. Density (g/mL, 20/4℃): 0.974 3. Relative density (20℃, 4℃): 0.9756^d 4. Melting point (ºC): 51.5 5. Boiling point (ºC, normal pressure): 232 6. Refractive index at room temperature (n²⁵): 1.5044⁶⁰ 7. Refractive index _(n²⁰_D): 1.5227 8. Flash point (ºC): 102 9. Refractive index at room temperature (n ²⁰): 1.5027^d 10. Crystal phase standard combustion heat (enthalpy) (kJ·mol^-1 ): -5626.2 11. Crystal phase standard claimed heat (enthalpy) (kJ·mol^-1): -309.7 12. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -5717.4 13. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): -218.5 14. Critical temperature (ºC): 424.85 15. Critical pressure (KPa): Undetermined 16. Log value of oil-water (octanol/water) partition coefficient: Undetermined 17. Explosion upper limit (%, V/V): Undetermined 18. Explosion lower limit (%, V/V): Undetermined 19. Dissolution Properties: Slightly soluble in water, easily soluble in organic solvents such as glacial acetic acid, paraffin oil, ethanol, ether, chloroform, ethyl acetate, carbon disulfide and olive oil. ​

Toxicological data

The oral LD50 of rat is 18g/kg; oral administration to humans can cause gastrointestinal irritation, which can cause headache, dizziness, vomiting, upper abdominal pain, etc. [1]

Ecological data

None

Molecular structure data

1. Molar refractive index: 47.14

2. Molar volume (cm³/mol): 154.2

3. Isotonic specific volume (90.2K ): 374.9

4. Surface tension (dyne/cm): 34.9

5. Polarizability (10-24cm3): 18.68

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 9

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 120

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. When placed together with solid spices such as camphor and menthol, it will slowly turn into liquid.

2. Exist in burley tobacco leaves and smoke.

3. Naturally found in cheese, papaya fruit, black tea, green tea, thyme oil, oregano oil, clove and basil oil.

Storage method

Tightly packed in glass bottles. Store in a cool and dry place.

Synthesis method

1. Natural products mainly exist in plant essential oils such as thyme oil (containing about 50%), oregano oil, clove and basil oil. Usually isolated from thyme oil.

2.It can be produced by the reaction of m-cresol and isopropyl chloride.

3. Tobacco: BU, 9.

Purpose

1. Natural antibacterial agents and food preservatives.

2. Used for blending citrus, mint, spicy, grassy and other food flavors. The dosage used in chewing gum is 100mg/kg; in cold drinks 44mg/kg; 2.5～11mg/kg in soft drinks; 9.4mg/kg;5.0～6.5mg/kg in baked goods. It is also used as an antifungal agent, preservative, antioxidant, and in medicine as a topical fungicide.

3. Used for making spices, medicines and indicators, etc., and also commonly used for skin mold and ringworm. Also used in baked goods, frozen dairy products, puddings.