Structural formula
| Business number | 022H |
|---|---|
| Molecular formula | C12H14O5 |
| Molecular weight | 238.24 |
| label |
3,4,5-Trimethoxycinnamic acid, o-Methyl oric acid, 3-(3,4,5)-Trimethoxyphenyl-2-acrylic acid, 3,4,5-Trimethoxycinnamic acid, o-Methylsinapic acid, 3-(3,4,5)-Trimethoxyphenyl)-2-propenoic acid, acidic solvent |
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.
