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
• 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

p>

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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