tiglic acid tiglic 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: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. ​