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. ​