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
• 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: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.