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:94-86-0

MDL number:MFCD00009283

EINECS number:202-370-0

RTECS number:SL3850000

BRN number:None

PubChem number:24853639

Physical property data

1. Properties: scaly white crystals or powder. It has a strong aroma similar to vanillin.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (oC): 86-88

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

6. Boiling point (oC, mmHg): Undetermined

7. Refractive index: Undetermined

8. Flash point (oC): Undetermined

9. Specific rotation (o): Undetermined

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10. Autoignition point or ignition temperature (oC): Undetermined

11. Vapor pressure (mmHg, oC): Undetermined

12. Saturated vapor pressure (kPa, oC): 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) distribution coefficient: Undetermined

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

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

19. Solubility: Easily soluble in most vegetable oils, edible solvents and essential oils , extremely difficult to dissolve in water.

Toxicological data

1. Acute toxicity: Rat oral LD50: 2400mg/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 55.33

2. Molar volume (cm³/mol): 169.3

3. Isotonic specific volume (90.2K ): 421.6

4. Surface tension (dyne/cm): 38.4

5. Polarizability (10-24cm3): 21.93

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.9

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 3

6. Topological molecular polar surface area (TPSA): 29.5

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 166

10 , Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

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

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

15. The number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

It is produced by alkaline hydrolysis of 1-ethoxy-2-methoxy-4-propenylbenzene in ethanol or methanol solution at 150~190℃ and under pressure; or in ethylene glycol solution at normal pressure Hydrolyzed by heating.

Purpose

GB 2760-1996 stipulates that edible spices are temporarily allowed to be used. Mainly used as vanillin substitute and preparation of chocolate flavor.

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