Structural formula
| Business number | 028A |
|---|---|
| Molecular formula | C11H14O2 |
| Molecular weight | 178.23 |
| label |
2-ethoxy-5-(1-propenyl)phenol, 1-ethoxy-2-hydroxy-4-isopropylenebenzene, Rich and fragrant vanillin, Propenylguaethol, C2H5OC6H3(CH=CHCH3)OH |
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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