Hexanoic acid, octyl ester

Formula: C₁₄H₂₈O₂
Molecular weight: 228.3709
IUPAC Standard InChI: InChI=1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3
IUPAC Standard InChIKey: CMNMHJVRZHGAAK-UHFFFAOYSA-N
CAS Registry Number: 4887-30-3
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: n-Octyl hexanoate; Octyl hexanoate; Octyl caproate
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Other data available:
- Phase change data
- Mass spectrum (electron ionization)
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Gas Chromatography

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Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	CP Sil 5 CB	1570.	Hendriks and Bruins, 1983	4. K/min; Column length: 25. m; Column diameter: 0.22 mm; T_start: 70. C; T_end: 205. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	CP Sil 5 CB	1565.	Baser, Özek, et al., 2000	25. m/0.25 mm/0.4 μm, He, 60. C @ 40. min, 5. K/min; T_end: 260. C
Capillary	OV-101	1572.	Tkachenko and Zenkevich, 1993	Helium, 40. C @ 0. min, 3. K/min, 200. C @ 0. min; Column length: 52. m; Column diameter: 0.26 mm
Capillary	Ultra-1	1567.	Okumura, 1991	25. m/0.32 mm/0.25 μm, He, 3. K/min; T_start: 80. C; T_end: 260. C
Capillary	OV-101	1567.	Tkachenko and Zenkevich, 1987	Helium, 40. C @ 0. min, 2. K/min, 200. C @ 0. min; Column length: 50. m; Column diameter: 0.25 mm
Capillary	OV-101	1575.	Tkachenko and Zenkevich, 1987	Helium, 40. C @ 0. min, 5. K/min, 200. C @ 0. min; Column length: 50. m; Column diameter: 0.25 mm

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5 MS	1570.	Purushothaman and Ravi, 2013	30. m/0.25 mm/0.25 μm, Helium; Program: 70 0C 5 0C/min -> 120 0C 10 0C/min -> 280 0C (20 min)

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 20M	1829.	Kafkas and Paydas, 2007	25. m/0.25 mm/0.40 μm, Helium, 5. K/min, 260. C @ 40. min; T_start: 60. C
Capillary	Innowax	1815.	Baser, Özek, et al., 2000	60. m/0.25 mm/0.25 μm, He, 60. C @ 10. min, 4. K/min, 220. C @ 10. min

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	HP Innowax FSP	1829.	Tabanca N., Demirci B., et al., 2007	60. m/0.25 mm/0.25 μm, N2; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C

References

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Hendriks and Bruins, 1983
Hendriks, H.; Bruins, A.P., A tentative identification of components in the essential oil of Cannabis sativa L. by a combination of gas chromatography negative ion chemical ionization mass spectrometry and retention indices, Biomed. Mass Spectrom., 1983, 10, 6, 377-381, https://doi.org/10.1002/bms.1200100607 . [all data]

Baser, Özek, et al., 2000
Baser, K.H.C.; Özek, T.; Demirci, B.; Kürkcüoglu, M.; Aytac, Z.; Duman, H., Composition of the essential oils of Zosima absinthifolia (Vent.) Link and Ferula elaeochytris Korovin from Turkey, Flavour Fragr. J., 2000, 15, 6, 371-372, https://doi.org/10.1002/1099-1026(200011/12)15:6<371::AID-FFJ919>3.0.CO;2-Z . [all data]

Tkachenko and Zenkevich, 1993
Tkachenko, K.G.; Zenkevich, I.G., The Essential Oil of the Flowers of Heracleum antasiaticum Manden, Grown in Russia, J. Essent. Oil Res., 1993, 5, 2, 227-228. [all data]

Okumura, 1991
Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333 . [all data]

Tkachenko and Zenkevich, 1987
Tkachenko, K.G.; Zenkevich, I.G., Composition of Essential Oils from Fruits of Some Species Heracleum L., Rastitel'nye Resursy (Rus.), 1987, 1, 87-91. [all data]

Purushothaman and Ravi, 2013
Purushothaman, D.N.; Ravi, S., GC-MS analusis of essential oil obtained from Heracleum candolleanum (Wight et Arn), J. Pharmacy Res., 2013, 6, 1, 155-157, https://doi.org/10.1016/j.jopr.2012.11.032 . [all data]

Kafkas and Paydas, 2007
Kafkas, E.; Paydas, S., Evaluation and identification of volatile compounds of some promising strawberry genotypes using HS-SPME technique by GC-MS, World J. Agric. Sci., 2007, 3, 2, 191-195. [all data]

Tabanca N., Demirci B., et al., 2007
Tabanca N.; Demirci B.; Crockett S.L.; Baser K.H.C.; Wedge D.E., Chemical composition and antifungal activity of Arnica longifolia, Aster hesperius, and Chrysothamnus nauseosus essential oils, J. Agric. Food Chem., 2007, 55, 21, 8430-8435, https://doi.org/10.1021/jf071379c . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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