3-Octanone

3-Octanone

Names
IUPAC name 3-Octanone
Other names Ethyl amyl ketone; Octan-3-one; n-Octanone-3; Amyl ethyl ketone; Ethyl pentyl ketone; Ethyl n-amyl ketone; Ethyl n-pentyl ketone
Identifiers
CAS Number	106-68-3
ChemSpider	215929
Jmol interactive 3D	Image
PubChem	246728
InChI InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3 Key: RHLVCLIPMVJYKS-UHFFFAOYSA-N InChI=1/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3 Key: RHLVCLIPMVJYKS-UHFFFAOYAV
SMILES CCCCCC(=O)CC
Properties
Chemical formula	C8H16O
Molar mass	128.22 g·mol^−1
Density	0.822 g/mL[1]
Boiling point	167 to 168 °C (333 to 334 °F; 440 to 441 K) [1]
Solubility in water	insoluble in water[2]
Vapor pressure	2 mmHg (20° C)[2]
Hazards
Flash point	59 °C; 138 °F; 332 K
US health exposure limits (NIOSH):
PEL (Permissible)	TWA 25 ppm (130 mg/m^3)[2]
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
Infobox references

3-Octanone is a natural ketone found in a variety of sources such as plants (such as lavender),^[3] herbs (such as rosemary),^[4] and fruits (such as nectarine).^[5]

It is used as a flavor and fragrance ingredient.^[6][7][8]

3-Octanone is a positional isomer of 2-octanone and 4-octanone.

It was also found to be present in schizonepeta tenuifolia (2011).^[9]

References

1. "3-Octanone". Sigma-Aldrich.
2. "NIOSH Pocket Guide to Chemical Hazards #0418". National Institute for Occupational Safety and Health (NIOSH).
3. Opdyke, D.L.J., ed. (1979). Monographs on Fragrance Raw Materials. New York: Pergamon Press. p. 346.
4. Koedam, A.; et al. (1978). "Freshly Distilled Oil of the Leaves of Rasmarinus Officianalis L Contained 3-Octanone". Z. Naturforsch. C 33C (1-2): 144.
5. Takeoka GR; et al. (1988). "Nectarine volatiles: vacuum steam distillation versus headspace sampling". J Agric Food Chem 36 (3): 553–560. doi:10.1021/jf00081a037.
6. "3-octanone". thegoodscentscompany.com.
7. Ashford RD (1994). Ashford's Dictionary of Industrial Chemicals. London, England: Wavelength Publications Ltd. p. 389.
8. Code of Federal Regulations Title 21
9. Yu, S; Chen, Y; Zhang, L; Shan, M; Tang, Y; Ding, A (2011). "Quantitative Comparative Analysis of the Bio-Active and Toxic Constituents of Leaves and Spikes of Schizonepeta tenuifolia at Different Harvesting Times". International Journal of Molecular Sciences 12 (10): 6635–44. doi:10.3390/ijms12106635. PMC 3210999. PMID 22072908.