isobutyl benzoate isobutyl benzoate

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:120-50-3

mdl number:mfcd00048344

einecs number:204-401-3

rtecs number:dh4185000

brn number:2045961

pubchem number:24851706

physical property data

boiling point (ºc): 242

relative density (20℃, 4℃): 0.999⁰

refractive index at room temperature (n ²⁰): 1.4934

refractive index at room temperature (n²⁵): 1.4915^25.5

toxicological data

1. acute toxicity: rat oral ld50: 5600mg/kg

mouse oral ld50: 4800mg/kg

ecological data

none yet

molecular structure data

5. molecular property data:

1. molar refractive index: 51.88

2. molar volume (cm³/mol): 177.2

3. isotonic specific volume (90.2k): 4268.8

4. surface tension (dyne/cm): 34.2

5. polarizability (10^-24cm³): 20.56

compute chemical data

1. hydrophobic parameter calculation reference value (xlogp): 3.6

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 4

5. number of tautomers:

6. topological molecular polar surface area (tpsa): 26.3

7. number of heavy atoms: 13

8. surface charge: 0

9. complexity: 158

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 number: 0

14. number of uncertain stereocenters of chemical bonds: 0

15. number of covalent bond units: 1

properties and stability

none yet

storage method

none yet

synthesis method

none yet

purpose

none yet