2-heptylcyclopentanone

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:137-03-1

mdl number:mfcd00019315

einecs number:205-273-1

rtecs number:gy4950000

brn number:none

pubchem id:none

physical property data

none

toxicological data

skin/eye irritation data

rabbit skin contact :500mg/24hmild reaction

acute toxicity data ：

rat sutra mouth ld50: >5mg/kg

rabbit skinld50：5mg/kg

ecological data

none

molecular structure data

molecular property data:

1、 molar refractive index：55.68

2、 molar volume（m³/mol):205.3

3、 isotonic specific volume（90.2k）：484.2

4、 surface tension(3.0 dyne/ cm):30.9

5、 polarizability(0.5 10 ^-24cm³):22.07

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 4

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 1

4. number of rotatable chemical bonds: 6

5. number of tautomers: 3

6. topological molecule polar surface area 17.1

7. number of heavy atoms: 13

8. surface charge: 0

9. complexity: 151

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 1

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

none

purpose

none

tops: list 36.0pt; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto; mso-pagination: wi-orphan” align=left>5、 polarizability(0.5 10^-24cm³):22.07

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 4

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 1

4. number of rotatable chemical bonds: 6

5. number of tautomers: 3

6. topological molecule polar surface area 17.1

7. number of heavy atoms: 13

8. surface charge: 0

9. complexity: 151

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain number of atomic stereocenters: 1

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

none

purpose

none