3,4,5-trimethoxyphenylacrylic acid

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:90-50-6

mdl number:mfcd00004388

einecs number:201-999-8

rtecs number:ge0722000

brn number:1537834

pubchem number:24900246

physical property data

1. properties: white to slightly yellow powder or needle-like crystals. it is a mixture of cis and trans isomers, but mainly trans.

2. density (g/ml, 25/4℃): 1.209

3. relative vapor density (g/ml, air=1): undetermined

4. melting point (ºc): 126～127

5. boiling point (ºc, normal pressure): 396.4

6. boiling point (ºc, 5.2kpa): undetermined

7. refractive index: undetermined

8. flash point (ºc): 151.5

9. specific rotation (º): undetermined

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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: soluble in hot water and chloroform.

toxicological data

none

ecological data

none

molecular structure data

1. molar refractive index: 63.74

2. molar volume (cm³/mol): 197.0

3. isotonic specific volume (90.2k ): 502.0

4.   surface tension (dyne/cm): 42.1

5. polarizability (10^-24cm³): 25.26

compute chemical data

1. hydrophobic parameter calculation reference value (xlogp): 1.4

2. number of hydrogen bond donors: 1

3. number of hydrogen bond acceptors: 5

4. number of rotatable chemical bonds: 5

5. number of tautomers:

6. topological molecular polar surface area (tpsa): 65

7. number of heavy atoms: 17

8. surface charge: 0

9. complexity: 262

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 number: 1

14. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

1. found in flue-cured tobacco leaves.

storage method

this product should be kept sealed.

synthesis method

1. tobacco: fc, 9.

purpose

organic synthesis.