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:93-29-8

MDL number:MFCD00026984

EINECS number:202-236-1

RTECS number:SL7940000

BRN number:None

PubChem number:24901118

Physical property data

1. Properties: White granular crystals. It has a fruity ester aroma and a faint spicy flavor.

2. Density (g/mL, 25/4℃): 1.087

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

4. Melting point (oC): 29

5. Boiling point (oC, normal pressure): 282

6. Boiling point (oC, 0.4kPa): Undetermined

p>

7. Refractive index: Undetermined

8. Flash point (oC): Undetermined

9. Specific 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. 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: Solubility in ethanol is 4%.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 60.16

2. Molar volume (cm³/mol): 192.0

3. Isotonic specific volume (90.2K ): 468.4

4. Surface tension (dyne/cm): 35.3

5. Polarizability (10-24cm3): 23.85

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers:

6. Topological molecular polar surface area.?TPSA): 35.5

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 235

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. The number of determined stereocenters of chemical bonds: 1

14. The number of uncertain stereocenters of chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be kept sealed, cool and dry.

Synthesis method

Boil iso-Euegnol and acetic anhydride in a reaction tank with an air condenser for 3 hours, then evaporate the acetic acid and residual acetic anhydride to obtain a solid, which is then refined by recrystallization with ethanol.

Purpose

Because of its stable aroma, it is used in soap fragrance. It is commonly used in the preparation of sweeteners for floral and herbal flavors. It is also commonly used as a fixative for carnation flavors and French flavors, and as a colloid agent for vanillin. The aroma is similar to clove. But it has a rose scent and a sweet pod-like scent.

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