3-Octanone

3-Octanone
Names
	Preferred IUPAC name Octan-3-one
	Other names Ethyl amyl ketone; n-Octanone-3; Amyl ethyl ketone; Ethyl pentyl ketone; Ethyl n-amyl ketone; Ethyl n-pentyl ketone
Identifiers
CAS Number	106-68-3 ;
3D model (JSmol)	Interactive image;
ChEBI	CHEBI:80946 ;
ChemSpider	215929;
ECHA InfoCard	100.003.113
PubChem CID	246728;
UNII	79173B4107 ;
CompTox Dashboard (EPA)	DTXSID3041954 ;
	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	128.215 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
	NIOSH (US health exposure limits):
PEL (Permissible)	TWA 25 ppm (130 mg/m3)[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

"3-Octanone". Sigma-Aldrich.
NIOSH Pocket Guide to Chemical Hazards. "#0418". National Institute for Occupational Safety and Health (NIOSH).
Opdyke, D.L.J., ed. (1979). Monographs on Fragrance Raw Materials. New York: Pergamon Press. p. 346.
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.
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.
"3-octanone". thegoodscentscompany.com.
Ashford RD (1994). Ashford's Dictionary of Industrial Chemicals. London, England: Wavelength Publications Ltd. p. 389.
Code of Federal Regulations Title 21
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.

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[Aldrich-1] "3-Octanone". Sigma-Aldrich.

[NIOSH-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.