Tiglic Acid Tiglic Acid
Structural formula
| Business number | 01RB |
|---|---|
| Molecular formula | C5H8O2 |
| Molecular weight | 100.02 |
| label |
Be wary of acid, (E)-2-Methyl-2-butenoic acid, (E)-2-Methylcrotonic acid, (E)-2-Methyl-2-butenoic Acid, (E)-2-Methylcrotonic Acid, (E)-2,3-Dimethylacrylic acid, acidic solvent |
Numbering system
CAS number:80-59-1
MDL number:MFCD00066864
EINECS number:201-295-0
RTECS number:GQ5430000
BRN number:1236500
PubChem number:24900147
Physical property data
1. Properties: Colorless triclinic flake crystals. It has a spicy aroma. It is the trans isomer of Angelic acid. Can evaporate with water vapor.
2. Relative density (25℃, 4℃): 0.964176
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): 65
5. Boiling point (ºC, normal pressure): 198.5, 95.0~96 (1533pa)
6 . Refractive index at room temperature (n25): 1.433076
7. Refractive index: 1.4342
8. Flash point ( ºC): 101
9. Specific optical rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (kPa, 25ºC): Not determined
12. Saturation vapor pressure (kPa, 60ºC): Not determined
13. Heat of combustion (KJ/mol): Not determined Determined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
16. Oil and water (octanol/water ) Log value of distribution coefficient: Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Explosion lower limit (%, V/V): Undetermined Confirm
19. Solubility: Easily soluble in hot water, soluble in ethanol and ether, slightly soluble in cold water.
Toxicological data
1. Acute toxicity
Rat caliber LD50: >5mg/kg;
Rabbit skin LD50: >5mg/kg;
2. Nerve Toxicity
Rabbit skin test: 500mg/24H;
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 26.67
2. Molar volume (cm3/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. Reference value for hydrophobic parameter calculation (XlogP): 1
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: none
6. Topological molecule polar surface area 37.3
7. Number of heavy atoms: 7
8. Surface charge: 0
9. Complexity: 103
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: 1
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
1. Exist in tobacco leaves and smoke.
Storage method
This product should be sealed and stored in a cool place.
Synthesis method
1. Tobacco: BU, 56; FC, 18, 40; synthesized from 2-hydroxy-2-methylbutyronitrile.
Purpose
Emulsion breakers. Its esters can be used as spices.
