Ethyl octanoate

Ethyl octanoate, also known as ethyl caprylate, is a fatty acid ester formed from caprylic acid and ethanol. It has the semi-developed formula of CH₃(CH₂)₆COOCH₂CH₃, and is used in food industries as a flavoring and in the perfume industry as a scent additive. It is present in many fruits and alcoholic beverages, and has a strong odor of fruit and flowers. It is used in the creation of synthetic fruity scents.[5]

Ethyl octanoate

Names
Preferred IUPAC name Ethyl octanoate
Other names Ethyl caprylate
Identifiers
CAS Number	106-32-1
3D model (JSmol)	Interactive image
ChemSpider	7799
ECHA InfoCard	100.003.078
EC Number	2 0
PubChem CID	8048
RTECS number	RH0680000
UNII	81C5MOP582
CompTox Dashboard (EPA)	DTXSID8051542
InChI InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3 Key: YYZUSRORWSJGET-UHFFFAOYSA-N InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3 Key: YYZUSRORWSJGET-UHFFFAOYSA-N
SMILES O=C(OCC)CCCCCCC
Properties
Chemical formula	C10H20O2
Molar mass	172.268 g·mol^−1
Density	0.86215 g/cm^3[1]
Melting point	−48 °C (−54 °F; 225 K)[2]
Boiling point	208 °C (406 °F; 481 K)[2]
Solubility in water	70.1 mg/L [3][4]
Vapor pressure	0.2 mbar at 20°C; 3.18 mbar at 60°C [2]
Viscosity	1.411 mPa·s[1]
Hazards
Flash point	79°C [2]
Autoignition temperature	325°C [2]
Explosive limits	0.7 - Vol.% [2]
Lethal dose or concentration (LD, LC):
LD50 (median dose)	25.96 g/kg (rat, oral) [3]
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
Infobox references

References

1. Sheu, Yaw-Wen; Tu, Chein-Hsiun (2006). "Densities and Viscosities of Binary Mixtures of Isoamyl Acetate, Ethyl Caproate, Ethyl Benzoate, Isoamyl Butyrate, Ethyl Phenylacetate, and Ethyl Caprylate with Ethanol at T = (288.15, 298.15, 308.15, and 318.15) K". Journal of Chemical and Engineering Data. 51 (2): 496–503. doi:10.1021/je050389b.
2. Record of Ethyl octanoate in the GESTIS Substance Database of the Institute for Occupational Safety and Health, accessed on 10 August 2010.
3. Ethyl caprylate in the ChemIDplus database, accessed 10 August 2010
4. Mark, James E. (2007). Physical Properties of Polymer Handbook (2nd ed.). Springer. p. 294. ISBN 978-0387690025. Retrieved 1 March 2013.
5. Fahlbusch, Karl-Georg; Hammerschmidt, Franz-Josef; Panten, Johannes; Pickenhagen, Wilhelm; Schatkowski, Dietmar; Bauer, Kurt; Garbe, Dorothea; Surburg, Horst (15 January 2003). "Flavors and Fragrances". Flavors and Flagrances. Ullmann's Encyclopedia of Industrial Chemistry. Wiley-VCH Verlag GmbH & Co. doi:10.1002/14356007.a11_141. ISBN 3527306730.