4-octanone

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:589-63-9

mdl number:none

einecs number:none

rtecs number:none

brn number:1700025

pubchem id:none

physical property data

1. physical property data

1. boiling point (ºc, normal pressure): 163

2. density: 0.82 g/ml at 25 °c (lit.

3. relative density (20℃, 4℃): 0.8190

4. relative density (25℃, 4℃): 0.8146

5. refractive index_(n¹⁴_d): 1.4173

6. refractive index at room temperature (n ²⁵): 1.4120

7. critical temperature (ºc): 350.65

8. critical density (g·cm^-3): 0.258

9. critical volume (cm³·mol^-1): 497

10. melting point (ºc): 164~167

11. flash point (ºc): 45

12. solubility: insoluble in water, miscible with ethanol and ether.

toxicological data

none

ecological data

none

molecular structure data

5. molecular property data:

1. molar refractive index: 39.14

2. molar volume (cm³/mol): 157.7

3. isotonic specific volume (90.2k): 355.4

4. surface tension (dyne/cm): 25.8

5. polarizability (10^-24cm³): 15.51

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 2.1

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 1

4. number of rotatable chemical bonds: 5

5. number of tautomers: 3

6. topological molecule polar surface area 17.1

7. number of heavy atoms: 9

8. surface charge: 0

9. complexity: 76.6

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

1. exist in mainstream smoke.

storage method

none

synthesis method

none

purpose

none

resource:allhdi.com