Methyl nicotinate Methyl nicotinate

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:93-60-7

MDL number:MFCD00006388

EINECS number:202-261-8

RTECS number:QT1925000

BRN number:113951

PubChem number:24886399

Physical property data

1. Properties: Colorless crystals.

2. Density (g/mL, 25/4℃): 1.137

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 42.5

5. Boiling point (ºC, normal pressure): 2046. Boiling point (ºC) (3 mmHg): 70~72℃ (399.966Pa)

7 . Refractive index: Undetermined

8. Flash point (ºC): 959. Specific rotation (º): Undetermined

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

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated 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 (polymer) Log value of the partition coefficient (alcohol/water): Undetermined

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

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

19. Solubility: Soluble in water, ethanol and benzene.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 36.11

2. Molar volume (cm³/mol): 120.5

3. Isotonic specific volume (90.2K ): 306.2

4. Surface tension (dyne/cm): 41.6

5. Polarizability (10^-24cm³): 14.31

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 39.2

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 125

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: 0

14. Uncertain Chemistry��Number of stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Found in flue-cured tobacco leaves and burley tobacco leaves.

Storage method

This product should be kept sealed.

Synthesis method

1. Tobacco: BU, 9; FC, 40. Prepared by passing hydrogen chloride gas through a hot methanol solution of niacin.

Purpose

Biochemical research. Medical redness emitting agent. ​