butyl isobutyrate butyl isobutyrate

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:97-87-0

mdl number:mfcd00028773

einecs number:202-614-6

rtecs number:ua2466945

brn number:none

pubchem number:24900902

physical property data

1. properties: colorless liquid with a strong fruity aroma like fresh apple and pineapple.

2. density (g/ml, 25℃): 0.862

3. relative density (20℃, 4℃): 0.8618

4. relative density (25℃, 4℃): 0.7984^87.5

5. boiling point (ºc, normal pressure): 155-156

6. refractive index at room temperature (n²⁰): 1.4025

7. refractive index: 1.401

8. flash point (ºc): 45

9 . specific rotation (º): not determined

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

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

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 : miscible in ethanol, ether and most non-volatile oils, insoluble in propylene glycol, glycerin and water.

toxicological data

rat acute oralld50, rabbit transcutaneousld50 are all > 5g/kg. in the closing condition�, the product was applied on rabbit skin and no irritation was found after 1 day. a two-day closed skin contact test was conducted on humans with 4% petroleum jelly and no irritation was found.

ecological data

none

molecular structure data

1. molar refractive index: 40.84

2. molar volume (cm³/mol): 164.4

3. isotonic specific volume (90.2k ): 372.5

4. surface tension (dyne/cm): 26.3

5. polarizability (10-24cm3): 16.19

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 2.4

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 5

5. number of tautomers: none

6. topological molecule polar surface area 26.3

7. number of heavy atoms: 10

8. surface charge: 0

9. complexity: 97.4

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

storage method

none

synthesis method

1.produced by catalysis of isobutyric acid and n-butanol in the presence of concentrated sulfuric acid.

purpose

mainly used for preparing pineapple, apple and berry type flavors. it is used as a modifier for top fragrance in daily chemical fragrances.