phenethyl butyrate phenethyl butyrate

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:103-52-6

mdl number:mfcd00048718

einecs number:203-119-8

rtecs number:et5956200

brn number:none

pubchem number:24901352

physical property data

1. properties: undetermined

2. density (g/ml, 20℃): 0.998

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

4. melting point (ºc): undetermined

5. boiling point (ºc, normal pressure): 238

6. boiling point (ºc, kpa): not determined

7. refractive index: 1.49

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, 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: undetermined

toxicological data

1. skin/eye irritation: standard dresser test: rabbit skin contact, 500mg/24hreaction severity, slight reaction; 2. acute toxicity: rat oral ld50: 4600μl/kg;   rabbit oral ldlo: 2mg/kg; rabbit skin contact ld50: >5ml/kg;

ecological data

none yet

molecular structure data

1. molar refractive index: 56.10

2. molar volume (cm³/mol): 191.7

3. isotonic specific volume (90.2k ): 467.7

4. surface tension (dyne/cm): 35.3

5. dielectric constant:

6. dipole moment (10^-24cm³):

7. polarizability: 22.24

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.chongyuan��number: 14

8. surface charge: 0

9. complexity: 160

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