3-phenylpropyl acetate 3-phenylpropyl acetate

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:122-72-5

mdl number:mfcd00026216

einecs number:204-569-8

rtecs number:ub9000000

brn number:none

pubchem number:24901378

physical property data

1. density (g/ml ,25℃）：1.012

2. refractive index (nd20): 1.496

3. melting point (℃):-60

4. boiling point (ºc): 252.3

toxicological data

1, acute toxicity: rat oral ld50: 4700mg/kg

rabbit skinld50：>5gm/kg

ecological data

none yet

molecular structure data

1. molar refractive index: 51.47

2. molar volume（m³/ mol）：175.2

3. isotonic ratio（90.2k）：427.9

4. surface tension（dyne/cm）：35.5

5. dielectric constant:

6. dipole moment（10 2. molar volume （m³/mol）：175.2

3. isotonic ratio（90.2k）：427.9

4. surface tension（dyne/cm）：35.5

5. dielectric constant:

6. dipole moment（10 ^-24cm³)：

7. polarizability: 20.40

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: 5

5. number of tautomers: none

6. topological molecule polar surface area 26.3

7. number of heavy atoms: 13

8. surface charge: 0

9. complexity: 148

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

= st1 />^{– 24}cm³)：

7. polarizability: 20.40

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: 5

5. number of tautomers: none

6. topological molecule polar surface area 26.3

7. number of heavy atoms: 13

8. surface charge: 0

9. complexity: 148

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