butyl isovalerate butyl isovalerate

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:109-19-3

mdl number:mfcd00048775

einecs number:203-654-7

rtecs number:ny1502000

brn number:1702649

pubchem number:24881753

physical property data

1. properties: colorless to light yellow liquid with banana and blue cheese aroma.

2. density (g/ml, 25℃): 0.858

3. relative density (20℃, 4℃): 0.8608

4. relative density (25℃, 4℃): 0.8616^86.9

5. boiling point (ºc, normal pressure): 175.5⁷⁵⁵

6. refractive index at room temperature (n²⁰): 1.4088

7. refractive index (_d²⁰): 1.409

8. flash point (ºc): not determined

9. specific rotation (ºc): undetermined

10. autoignition point or ignition temperature (ºc): not determined

11. vapor pressure (mmhg, 20ºc): not determined

12. saturated vapor pressure (kpa, ℃): not determined

13. heat of combustion (kj/mol): undetermined

14. critical temperature (ºc): undetermined

15. critical pressure (kpa): undetermined

p>

16. the logarithmic value of the oil-water (octanol/water) partition coefficient: undetermined

17. the upper limit of explosion (%, v/v): undetermined

18. lower explosion limit (%, v/v): undetermined

19. solubility: insoluble in water, soluble in ethanol and most organic solvents and non-volatile oils, insoluble in propylene glycol.

toxicological data

1. skin/eye irritation

standard draize test: rabbit, skin contact: 500mg/24h, severity of reaction: mild.

1. acute toxicity: rat oral ld50: >5mg/kg; rabbit oral ld50: 8230mg/kg; rabbit skin contact ld50: >5mg/kg;

ecological data

none yet

molecular structure data

1. molar refractive index: 45.47

2��� molar volume (cm³/mol): 180.9

3. isotonic specific volume (90.2k): 412.3

4. surface tension (dyne/ cm): 26.9

5. polarizability (10-24cm3): 18.02

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 2.6

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 6

5. number of tautomers: none

6. topological molecule polar surface area 26.3

7. number of heavy atoms: 11

8. surface charge: 0

9. complexity: 108

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. number of uncertain chemical bond stereocenters: 0

15. number of covalent bond units: 1

properties and stability

none yet

storage method

none yet

synthesis method

it is produced by boiling esterification of isovaleric acid and n-butanol in benzene medium for a long time in the presence of sulfuric acid.

purpose

gb 2760-96 stipulates that edible spices are allowed to be used. mainly used for preparing dairy, cheese and banana flavors.