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