4-octanone
Structural formula
| Business number | 060B |
|---|---|
| Molecular formula | C8H16O |
| Molecular weight | 128.21 |
| label |
Butyl propyl ketone, Propyl n-butyl ketone |
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(n14D): 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
