Myrtenol

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:515-00-4

MDL number:MFCD00016364

EINECS number:208-187-2

RTECS number:None

BRN number:2042774

PubChem ID:None

Physical property data

1. Properties: colorless liquid with woody, grassy, ​​and spicy aroma.

2. Density (g/cm³, 20/4℃): 0.978

3. Relative steam density (g/cm³ , air=1): not determined

4. Melting point (ºC): not determined

5. Boiling point (ºC, normal pressure): 221-224 p>

6. Boiling point (ºC, 8kPa): Undetermined

7. Refractive index_(n²⁰_D): 1.456

8. Flash point (ºC): 89.4

9. Specific rotation (º): Undetermined

10. Autoignition point Or ignition temperature (ºC): not determined

11. Vapor pressure (kPa, 25ºC): not determined

12. Saturated vapor pressure (kPa, 60ºC): not determined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

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

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Insoluble in water

Toxicological data

None yet

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 45.48

2. Molar volume (cm³/mol): 153.4

3. Isotonic specific volume (90.2K ): 364.5

4. Surface tension (dyne/cm): 31.8

5. Polarizability (10^-24cm³): 18.03

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.6

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: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 203

10. Number of isotope atoms: 0

11. Determine the originalThe number of substereocenters: 0

12. The number of uncertain atomic stereocenters: 2

13. The number of determined chemical bond stereocenters: 0

14 .The number of uncertain chemical bond stereocenters: 0

15. The number of covalent bond units: 1

Properties and stability

1. Use and store according to specifications. It will not decompose and avoid contact with oxides.

2. Found in flue-cured tobacco leaves.

3. Exists in eucalyptus oil and myrtle oil in free form and acetate form.

Storage method

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. Tobacco: FC, 18.

2. Chlorine, esterify, and hydrolyze β-pinene to produce myrtenol

3. First photooxidize β-pinene to generate the corresponding Hydroperoxide, and then reduction to obtain

4. Epoxidation of β-pinene and then isomerization is a general method for synthesizing myrtenol

Purpose

1. Can be used for lavender and citrus flavors.

2. Can be used in daily fragrances.