3-Octanone 3-Octanone
Structural formula
| Business number | 02TX |
|---|---|
| Molecular formula | C8H16O |
| Molecular weight | 128.21 |
| label |
Ethyl n-pentyl ketone, Ethyl pentyl ketone, Ethyl amyl ketone |
Numbering system
CAS number:106-68-3
MDL number:MFCD00009515
EINECS number:203-423-0
RTECS number:RH1485000
BRN number:1700021
PubChem ID:None
Physical property data
1. Properties: colorless, flowable and flammable liquid.
2. Density (g/mL, 25℃): 0.822
3. Relative density (20℃, 4℃): 0.8221
4. Melting point (ºC): -18.5
5. Boiling point (ºC): 167~168
6. Relative density (25℃, 4℃): 0.769386.1
7. Refractive index(n20D): 1.415
8. Flash point (ºC): 46
9. Specific rotation (ºC): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg, ºC): Undetermined
12. Saturated vapor pressure (kPa, ºC): Undetermined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): 354.55
15. Critical density (g·cm-3 ): 0.258
16. Critical volume (cm3·mol-1): 497
17. Explosion upper limit ( %, V/V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Almost insoluble in water. Soluble in most organic solvents.
Toxicological data
1. Skin/eye irritation
Standard Draize test: rabbit, skin contact: 500mg/24H, severity of reaction: moderate.
2. Acute toxicity: mouse intraperitoneal LD50: 406mg/kg;
Ecological data
None yet
Molecular structure 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): 2.3
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.���Determine the number of atomic stereocenters: 0
13. Determine the number of chemical bond stereocenters: 0
14. Uncertain number of chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
1. Found in flue-cured tobacco leaves.
Storage method
None yet
Synthesis method
1. Use oxidation method and synthesis method. The oxidation method uses 3-octanol as raw material and is obtained through oxidation reaction. The synthesis method uses propionic acid and hexanoic acid as raw materials and is synthesized in the presence of thorium oxide catalyst. In addition, it can also be extracted from lavender essential oil through distillation.
2. Tobacco: FC, 40.
Purpose
Aldehydes synthetic fragrances. Mainly used as blending spices for lavender-type essence.
