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:93-28-7

MDL number:MFCD00026191

EINECS number:202-235-6

RTECS number:SJ4550000

BRN number:None

PubChem number:24901117

Physical property data

1. Characteristics: white crystal, turning into yellow liquid when heated. Has a weak fruity aroma and clove oil aroma.

2. Density (g/mL,25/4℃)： Undetermined

3. Relative vapor density (g/mL,AIR=1): Undetermined

4. Melting point (oC): 29

5. Boiling point (oC,Normal pressure): Undetermined

6. Boiling point (oC,0.4kPa):120～121

7. Refractive index: Undetermined

8. Flashpoint (oC): Undetermined

9. Specific optical rotation (o): Undetermined

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/Logarial value of partition coefficient for water: undetermined

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

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

19. Solubility: Insoluble in water and glycerin, soluble in organic solvents such as ethanol.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index:58.17

2. Molar volume (m³/mol):195.4

3. Isotonic specific volume (90.2K):470.8

4. Surface tension (dyne/cm):33.6

5. Polarizability(10^-24cm³）：23.06

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: 3

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 35.5

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 225

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

None

Storage method

This product should be stored in a sealed, cool, dry place.

Synthesis method

Obtained from the acylation reaction of eugenol and acetic anhydride .

Purpose

Used in floral daily flavors and spicy food flavors.

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