angelic acid
Structural formula
| Business number | 05TJ |
|---|---|
| Molecular formula | C5H8O2 |
| Molecular weight | 100.12 |
| label |
Yititaprolite, 2-Methyl-2-butenoic acid, Angelica acid, Angelica acid, cis-2,3-dimethacrylic acid, cis-2-methylbutenoic acid, 2-Methylisocrotonic acid, Medicine |
Numbering system
CAS number:565-63-9
MDL number:MFCD00002654
EINECS number:209-284-2
RTECS number:None
BRN number:None
PubChem ID:None
Physical property data
1. Character: Colorless monoclinic, rod-shaped, needle-shaped or flake crystals. Has a spicy smell. Can sublime and evaporate with water vapor.
2. Density ( g/mL,25/4℃):0.983
3. Relative vapor density (g/mL,AIR=1): Undetermined
4. Melting point ( ºC): 45
5. Boiling point ( ºC,Normal pressure):185
6. Boiling point ( ºC,5.2kPa): Undetermined
7. Refractive index: 1.4434
8. Flashpoint (ºC): Undetermined
9. Specific optical rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Not OK
11. Vapor pressure (kPa,25ºC): Undetermined
12. Saturation vapor pressure (kPa,60ºC): Undetermined
13. heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical Pressure (KPa): Undetermined
16. Oil and water (octanol/Water) partition coefficient pair Value: Undetermined
17. Explosion limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Not OK
19. Solubility:Easily soluble in hot water, soluble in ethanol and ether, slightly soluble in cold water. Boiling its aqueous solution for a long time can cause isomerization to form tiglic acid (Tigic acid), the reaction speed is accelerated in the presence of trace amounts of bromine and sunlight, or in the presence of strong acids or strong bases.
Toxicological data
None yet
Ecological data
None yet
Molecular structure data
5. Molecular property data: 1. Molar refractive index: 26.67 2. Molar volume (m3/mol):99.1 3. isotonic specific volume (90.2K):236.2 4. Surface Tension (dyne/cm):32.2 5. Polarizability（10-24cm3):10.57
Compute chemical data
1. Hydrophobic parameters Calculate reference value (XlogP）：1
2. Hydrogen Bonding Number of donors: 1
3. Hydrogen Bonding Number of receptors: 2
4. Rotatable Number of chemical bonds: 1
5. Topological molecules Polar surface area (TPSA）：37.3
6. Heavy atoms Quantity: 7
7. Surface charge ：0
8. Complexity ：103
9. Isotope atomic number:0
10. Determine the number of atomic stereocenters:0
11. Uncertain number of atomic stereocenters:0
12. Determine the number of stereocenters of chemical bonds:1
13. Uncertain number of chemical bond stereocenters:0
14. Number of covalent bond units: 1
Properties and stability
Storage method
This product should be sealed and stored in a dry and dark place.
Synthesis method
By ethyl chloride , triphenylphosphine and pyruvic acid are synthesized by Wittig reaction, or acetaldehyde, α-Ethyl bromopropionate and zinc are used as raw materials and synthesized by Leformatsky reaction.
Purpose
Organic synthesis. Edible spices.
