Myrcene Myrcene

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:123-35-3

MDL number:MFCD00008908

EINECS number:204-622-5

RTECS number:RG5365000

BRN number:1719990

PubChem number:24883462

Physical property data

1. Properties: colorless or light yellow liquid

2. Relative density: 0.79

3. Boiling point (ºC): 166~168

4. Refractive index (_n²⁰_D): 1.4722

5. Solubility: Insoluble in water, soluble It is compatible with ethanol, chloroform and ether and can be mixed with almost all spices.

6. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -6236.3

7. Liquid phase standard claimed heat (enthalpy) )(kJ·mol^-1): 14.5

Toxicological data

Oral LC50 in mice is >48g/kg.

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 47.57

2. Molar volume (cm³/mol): 177.0

3. Isotonic specific volume (90.2K ): 387.5

4. Surface tension (dyne/cm): 22.9

5. Polarizability (10^-24cm³): 18.85

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 145

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. Myrcene has two isomers: α-myrcene and β-myrcene. β-myrcene mainly exists in nature. The content in the distillates of cotinus leaves and rhododendron leaves can reach 50% and 40% respectively, and in meat.It is also found in oil, maple oil, cypress oil, spruce oil, turpentine oil, verbena oil, lemongrass oil, and lemon oil. β-Myrcene is a colorless or light yellow liquid with a light balsamic aroma.

2. Exist in flue-cured tobacco leaves and smoke.

3. It is easy to polymerize or be oxidized when exposed to air.

Storage method

Sealed packaging in brown glass bottles or aluminum drums. Store in a cool and dry place.

Synthesis method

1. Obtained from the distillate of cotinus leaves or rhododendron leaves and then subjected to distillation and separation.

2. Tobacco: FC, 18; FC, 40.

3. Synthesis: β-pinene is obtained by pyrolysis in a metal tube at high temperature, or by dimerization of isoprene as raw material in the presence of a catalyst.

Purpose

1. Can be used to prepare edible flavors.

2. Raw materials for the synthesis of linalool, geraniol, nerolidol, citronellol, citronellal, ionone and other compounds.