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. ​