Undecylenic Acid Methyl Ester Undecylenic Acid Methyl Ester

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:111-81-9

MDL number:MFCD00016689

EINECS number:203-910-8

RTECS number:None

BRN number:None

PubChem number:24900668

Physical property data

1. Properties: colorless liquid with ester aroma.

2. Density (g/mL, 35℃): 0.889

3. Relative density (25℃, 4℃): 0.8331^87.6

4. Melting point (ºC): -27.5

5. Boiling point (ºC, normal pressure): 248

6. Relative density (20℃, 4℃) : 0.8861

7. Refractive index: 1.4393

8. Refractive index at room temperature (n²⁰): 1.4391

9. Room temperature Refractive index (n²⁵): 1.4371

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 20ºC): Undetermined

12. Saturated vapor pressure (kPa,ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Soluble in ethanol, ether, acetic acid, insoluble in water.

Toxicological data

Rat oral LD50: 3g/kg, rabbit skin test LD50>: 5g/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 59.14

2. Molar volume (cm³/mol): 225.1

3. Isotonic specific volume (90.2K ): 523.3

4. Surface tension (dyne/cm): 29.1

5. Polarizability (10^-24cm³): 23.44

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Hydrogen bond acceptor�Number: 2

4. Number of rotatable chemical bonds: 10

5. Number of tautomers: None

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 152

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine Number of stereocenters of chemical bonds: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. should be kept away from oxidizer, do not store together. It should not be stored for a long time to avoid deterioration. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

It can be prepared from glycerol triricinoleic acid ester, or it can be prepared by esterification of undecylenic acid with methanol under the catalysis of sulfuric acid.

Purpose

Intermediate of undecylenic acid. Intermediates for spices.