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.