3-phenylpropyl isobutyrate 3-phenylpropyl 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:103-58-2

mdl number:mfcd00082227

einecs number:203-125-0

rtecs number:nq5440000

brn number:none

pubchem number:24901380

physical property data

1. properties: undetermined

2. density (g/ml, 20℃): 0.979

3. relative vapor density (g/ml, air=1) : undetermined

4. melting point (ºc): -60

5. boiling point (ºc, normal pressure): 282

6. boiling point (ºc, 5mmhg): not determined

7. refractive index: 1.486

8. flash point (ºc): not determined

9. specific rotation (º) : undetermined

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (mmhg, 20.2ºc): undetermined

12. saturated vapor pressure (kpa, 20ºc): 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: undetermined

toxicological data

skin/eye irritation: standard dresser test: rabbit skin contact, 500mg/24h;

ecological data

none yet

molecular structure data

1. molar refractive index: 60.69

2. molar volume (cm³/mol): 208.6

3. isotonic specific volume (90.2k ): 504.9

4. surface tension (dyne/cm): 34.2

5. dielectric constant:

6. dipole moment (10^-24cm³):

7. polarizability: 24.06

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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: 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: 15

8. surface charge: 0

9. complexity: 181

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

none yet

purpose

none yet