3-Octanone 3-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: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℃): 0.7693^86.1

7.  Refractive index_(n²⁰_D): 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.