Isopentyl hexanoate

• Formula: C₁₁H₂₂O₂
• Molecular weight: 186.2912
• IUPAC Standard InChI: InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3 Copy

  
• IUPAC Standard InChIKey: XVSZRAWFCDHCBP-UHFFFAOYSA-N Copy
• CAS Registry Number: 2198-61-0
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Other names: Isoamyl caproate; Hexanoic acid, 3-methylbutyl ester; Hexanoic acid, isopentyl ester; Isoamyl hexanoate; Isopentyl-n-hexanoate; iso-Amyl n-hexanoate; 3-Methylbutyl hexanoate; Caproic acid isopentyl ester; Isopentyl caproate; Isopentyl esanoate
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• Information on this page:
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
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Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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

Spectrum

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Additional Data

Gas Chromatography

Go To: Top, Mass spectrum (electron ionization), References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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

Kovats' RI, non-polar column, isothermal

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Kovats' RI, non-polar column, temperature ramp

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Kovats' RI, non-polar column, custom temperature program

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Kovats' RI, polar column, temperature ramp

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

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

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

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Van Den Dool and Kratz RI, polar column, custom temperature program

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Normal alkane RI, non-polar column, temperature ramp

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

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Normal alkane RI, polar column, temperature ramp

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Normal alkane RI, polar column, custom temperature program

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References

Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Germaine and Haken, 1969
Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 1. Simple aliphatic esters, J. Chromatogr., 1969, 43, 33-42, https://doi.org/10.1016/S0021-9673(00)99162-3 . [all data]

Janzanntti, Franco, et al., 2000
Janzanntti, N.S.; Franco, M.R.B.; Lanças, F.M., Identificação de compostos voláteis de maçãs (Malus domestica) cultivar fuji, por cromatografia gasosa-espectrometria de massas, Cienc. Tecnol. Aliment., 2000, 20, 2, 164-171, retrieved from http://www.scielo.br/scielo.php?script=sci_arttextpid=S0101-20612000000200007lng=ptnrm=iso. [all data]

Kaul and Vats, 1998
Kaul, V.K.; Vats, S.K., Essential oil composition of Bothriochloa pertusa and phyletic relationship in aromatic grasses, Biochem. Syst. Ecol., 1998, 26, 3, 347-356, https://doi.org/10.1016/S0305-1978(97)00103-8 . [all data]

Takeoka, Flath, et al., 1990
Takeoka, G.R.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Guentert, M., Volatile Constituents of Apricot (Prunus armeniaca), J. Agric. Food Chem., 1990, 38, 2, 471-477, https://doi.org/10.1021/jf00092a031 . [all data]

Maia, Andrade, et al., 2000
Maia, J.G.S.; Andrade, E.H.A.; Zoghbi, M.G.B., Volatile constituents of the leaves, fruits and flowers of cashew ( Anacardium occidentaleL.), J. Food Comp. Anal., 2000, 13, 3, 227-232, https://doi.org/10.1006/jfca.2000.0894 . [all data]

Tressl, Friese, et al., 1978
Tressl, R.; Friese, L.; Fendesack, F.; Köppler, H., Gas chromatographic--mass spectrometric investigation of hop aroma constituents in beer, J. Agric. Food Chem., 1978, 26, 6, 1422-1426, https://doi.org/10.1021/jf60220a037 . [all data]

Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633 . [all data]

Heinrich, Pfeifhofer, et al., 2002
Heinrich, G.; Pfeifhofer, H.W.; Stabentheiner, E.; Sawidis, T., Glandular hairs of Sigesbeckia jorullensis Kunth (Asteraceae): morphology, histochemistry and composition of essential oil, Ann. Bot. Rome, 2002, 89, 4, 459-469, retrieved from http://www.aob.oupjournals.org, https://doi.org/10.1093/aob/mcf062 . [all data]

Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Vázquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 2002, 50, 21, 6023-6026, https://doi.org/10.1021/jf011456i . [all data]

Pino, Marbot, et al., 2001
Pino, J.A.; Marbot, R.; Vázquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 2001, 49, 12, 5883-5887, https://doi.org/10.1021/jf010414r . [all data]

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]

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Carasek and Pawliszyn, 2006
Carasek, E.; Pawliszyn, J., Screening of Tropical Fruit Volatile Compounds Using Solid-Phase Microextraction (SPME) Fibers and Internally Cooled SPME Fiber, J. Agric. Food Chem., 2006, 54, 23, 8688-8696, https://doi.org/10.1021/jf0613942 . [all data]

Beaulieu and Grimm, 2001
Beaulieu, J.C.; Grimm, C.C., Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 2001, 49, 3, 1345-1352, https://doi.org/10.1021/jf0005768 . [all data]

Gurbuz O., Rouseff J.M., et al., 2006
Gurbuz O.; Rouseff J.M.; Rouseff R.L., Comparison of aroma volatiles in commercial Merlot and Cabernet Sauvignon wines using gas chromatography - Olfactometry and gas chromatography - Mass spectrometry, J. Agric. Food Chem., 2006, 54, 11, 3990-3996, https://doi.org/10.1021/jf053278p . [all data]

Pena, Barciela, et al., 2005
Pena, R.M.; Barciela, J.; Herrero, C.; Garcia-Martin, S., Optimization of solid-phase microextraction methods for GC-MS determination of terpenes in wine, J. Sci. Food Agric., 2005, 85, 7, 1227-1234, https://doi.org/10.1002/jsfa.2121 . [all data]

Ledauphin, Saint-Clair, et al., 2004
Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 2004, 52, 16, 5124-5134, https://doi.org/10.1021/jf040052y . [all data]

Pino, Almora, et al., 2003
Pino, J.; Almora, K.; Marbot, R., Volatile components of papaya (Carica papaya L., maradol variety) fruit, Flavour Fragr. J., 2003, 18, 6, 492-496, https://doi.org/10.1002/ffj.1248 . [all data]

Ferrari, Lablanquie, et al., 2004
Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E., Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation, J. Agric. Food Chem., 2004, 52, 18, 5670-5676, https://doi.org/10.1021/jf049512d . [all data]

Larráyoz, Addis, et al., 2001
Larráyoz, P.; Addis, M.; Gauch, R.; Bosset, J.O., Comparison of dynamic headspace and simultaneous distillation extraction techniques used for the analysis of the volatile components in three European PDO ewes milk cheeses, Int. Dairy J., 2001, 11, 11-12, 911-926, https://doi.org/10.1016/S0958-6946(01)00144-3 . [all data]

Alagarmalai, Nestel, et al., 2009
Alagarmalai, J.; Nestel, D.; Dragusgich, D.; Nemny-Lavy, E.; Anshelevich, L.; Zada, A.; Soroker, V., Identification of host attactants for the Ethiopian fruit fly, Dacus ciliatus Loew, J. Chem. Ecol., 2009, 35, 5, 542-551, https://doi.org/10.1007/s10886-009-9636-2 . [all data]

Scrivanti, Anton, et al., 2009
Scrivanti, L.R.; Anton, A.M.; Zygadlo, J.A., Essential oil conposition of Bothriochloa Kuntze (Poaceae) from South America and their chemotaxonomy, Biochem. Systematics Ecol., 2009, 37, 3, 206-213, https://doi.org/10.1016/j.bse.2009.03.009 . [all data]

Forero, Quijano, et al., 2008
Forero, M.D.; Quijano, C.E.; Pino, J.A., Volatile compounds of Chile pepper (Capsicum annuum L. var. glabriusculum) at two ripening stages, Flavour Fragr. J., 2008, 24, 1, 25-30, https://doi.org/10.1002/ffj.1913 . [all data]

Lo Presti, Sciarrone, et al., 2008
Lo Presti, M.; Sciarrone, D.; Crupi, M.C.; Costa, R.; Ragusa, S.; Dugo, G.; Mondello, L., Evaliation of the volatile and chiral composition in Pistacia lentiscus L. essential oil, Flavour Fragr. J., 2008, 23, 4, 249-257, https://doi.org/10.1002/ffj.1878 . [all data]

Boti, Muselli, et al., 2006
Boti, J.B.; Muselli, A.; Tomi, F.; Koukoua, G.; N'Guessan, T.Y.; Costa, J.; Casanova, J., Combined analysis of Cymbopogon giganteus Chiov. leaf oil from Ivory Coast by GC/RI, GC/MS and ¹³C-NMR, C.R. Chim., 2006, 9, 1, 164-168, https://doi.org/10.1016/j.crci.2005.10.003 . [all data]

Fan and Qian, 2006
Fan, W.; Qian, M.C., Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry, Flavour Fragr. J., 2006, 21, 2, 333-342, https://doi.org/10.1002/ffj.1621 . [all data]

Pino, Sauri-Duch, et al., 2006
Pino, J.; Sauri-Duch, E.; Marbot, R., Changes in volatile compounds of Habanero chile pepper (Capsicum chinense Jack. cv. Habanero) at two ripening stages, Food Chem., 2006, 94, 3, 394-398, https://doi.org/10.1016/j.foodchem.2004.11.040 . [all data]

El-Sayed, Heppelthwaite, et al., 2005
El-Sayed, A.M.; Heppelthwaite, V.J.; Manning, L.M.; Gibb, A.R.; Suckling, D.M., Volatile constituents of fermented sugar baits and their attraction to lepidopteran species, J. Agric. Food Chem., 2005, 53, 4, 953-958, https://doi.org/10.1021/jf048521j . [all data]

Fan and Qian, 2005
Fan, W.; Qian, M.C., Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese Yanghe Daqu Liquors, J. Agric. Food Chem., 2005, 53, 20, 7931-7938, https://doi.org/10.1021/jf051011k . [all data]

Congiu, Falconieri, et al., 2002
Congiu, R.; Falconieri, D.; Marongiu, B.; Piras, A.; Porcedda, S., Extraction and isolation of Pistacia lentiscus L. essential oil by supercritical CO₂, Flavour Fragr. J., 2002, 17, 4, 239-244, https://doi.org/10.1002/ffj.1095 . [all data]

Shiota, 1993
Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 1993, 41, 11, 2056-2062, https://doi.org/10.1021/jf00035a046 . [all data]

Wyllie, Brophy, et al., 1990
Wyllie, S.G.; Brophy, J.J.; Sarafis, V.; Hobbs, M., Volatile Components of the Fruit of Pistacia Lentiscus, J. Food. Sci., 1990, 55, 5, 1325-1326, https://doi.org/10.1111/j.1365-2621.1990.tb03926.x . [all data]

Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D., Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data), Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023 . [all data]

se Souza, Cardeal, et al., 2009
se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 2009, 1216, 14, 2881-2890, https://doi.org/10.1016/j.chroma.2008.10.061 . [all data]

Beaulieu and Lancaster, 2007
Beaulieu, J.C.; Lancaster, V.A., Correlating Volatile Compounds, Sensory Attributes, and Quality Parameters in Stored Fresh-Cut Cantaloupe, J. Agric. Food Chem., 2007, 55, 23, 9503-9513, https://doi.org/10.1021/jf070282n . [all data]

Janzanntti, Franco, et al., 2007
Janzanntti, N.S.; Franco, M.R.B.; Lancas, F.M., Identificacao de compostos volateis de macas (Malus domestica) cultivar fuji, por chromatoghrafia gasosa-espectrometria de massas, 2007, retrieved from http://www.bibvirt.futuro.nsp.br/content/download/7005/56300/file/cta20u2₆.pdf. [all data]

Riu-Aumatell, Bosch-Fuste´, et al., 2006
Riu-Aumatell, M.; Bosch-Fuste´, J.; Lopez-Tamames, E.; Buxaderas, S., Development of volatile compounds of cava (Spanish sparkling wine) during long ageing time in contact with lees, Food Chem., 2006, 95, 2, 237-242, https://doi.org/10.1016/j.foodchem.2005.01.029 . [all data]

Maia, Andrade, et al., 2004
Maia, J.G.S.; Andrade, E.H.A.; Zoghbi, M.G.B., Aroma volatiles from two fruit varieties of jackfruit (Artocarpus heterophyllus Lam.), Food Chem., 2004, 85, 2, 195-197, https://doi.org/10.1016/S0308-8146(03)00292-9 . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Jordán, Goodner, et al., 2002
Jordán, M.J.; Goodner, K.L.; Shaw, P.E., Characterization of the aromatic profile in aqueous essence and fruit juice of yellow passion fruit (Passiflora edulis Sims F. Flavicarpa degner) by GC-MS and GC/O, J. Agric. Food Chem., 2002, 50, 6, 1523-1528, https://doi.org/10.1021/jf011077p . [all data]

Shibamoto, 1987
Shibamoto, T., Retention Indices in Essential Oil Analysis in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s)., Hutchig Verlag, Heidelberg, New York, 1987, 259-274. [all data]

Alves, da Penha, et al., 2012
Alves, V.C.C.; da Penha, M.F.A.; Pinto, N. deO.F.; Garruti, D. dosS., Volatile compounds profile of Musa FHIA 02: an option to counter losses by Black Sigatoka, Nat. Prod. J., 2012, 5, 55-60. [all data]

Fan and Qian, 2006, 2
Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese Wuliangye and Jiannanchun Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 2006, 54, 7, 2695-2704, https://doi.org/10.1021/jf052635t . [all data]

Shuichi, Masazumi, et al., 1996
Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F., Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki, Nippon nogei kagaku kaishi, 1996, 70, 2, 151-160. [all data]

Takeoka, Buttery, et al., 1991
Takeoka, G.R.; Buttery, R.G.; Teranishi, R.; Flath, R.A.; Güntert, M., Identification of additional pineapple volatiles, J. Agric. Food Chem., 1991, 39, 10, 1848-1851, https://doi.org/10.1021/jf00010a032 . [all data]

Li, Tao, et al., 2008
Li, H.; Tao, Y.-S.; Wang, H.; Zhang, L., Impact odorants of Chardonnay dry white wine from Changli Counti (China), Eur. Food. Res. Technol., 2008, 227, 1, 287-292, https://doi.org/10.1007/s00217-007-0722-9 . [all data]

Yongsheng, Hua, et al., 2008
Yongsheng, T.; Hua, L.; Hua, W.; Li, Z., Volatile composition of young Cabernet Savignon red wine from Changli Counti (China), J. Food Composition and Analysis, 2008, 21, 8, 689-694, https://doi.org/10.1016/j.jfca.2008.05.007 . [all data]

Li, Tao, et al., 2007
Li, H.; Tao, Y.-S.; Wang, H.; Zhang, L., Impact odorants of Chardonnay dry white wine from Changli County (China), Eur. Food Res. Technol., 2007, https://doi.org/10.1007/s00217-007-0722-9 . [all data]

Kourkoutas, Kandylis, et al., 2006
Kourkoutas, Y.; Kandylis, P.; Panas, P.; Dooley, J.S.G.; Nigam, P.; Koutinas, A.A., Evaluation of freeze-dried kefir coculture as starter in feta-type cheese production, Appl. Environ. Microbiol., 2006, 72, 9, 6124-6135, https://doi.org/10.1128/AEM.03078-05 . [all data]

Kivcak, Akay, et al., 2004
Kivcak, B.; Akay, S.; Demirci, B.; Baser, K.H.C., Chemical composition of essential oils from leaves and twigs of Pistacia lentiscus, Pistacia lentiscus var. chia, and Pistacia terebinthus from Turkey, Pharm. Biol, 2004, 42, 4-5, 360-366, https://doi.org/10.1080/13880200490519677 . [all data]

Vas, Gal, et al., 1998
Vas, G.; Gal, L.; Harangi, J.; Dobo, A.; Vekey, K., Determination of volatile aroma compounds of Blaeufrankisch wines extracted by solid-phase microextraction, J. Chromatogr. Sci., 1998, 36, 10, 505-510, https://doi.org/10.1093/chromsci/36.10.505 . [all data]

Vernin, Lageot, et al., 1998
Vernin, G.; Lageot, C.; Parkanyi, C., GC-MS(EI, PCI, NCI, SIM, ITMS) Data Bank Analysis of Flavors and Fragrances. Kovats indices in Instrumental Methods on Food and Beverage Analysis, D. Wetzel, G. Charalambous, ed(s)., Elsevier Sci. B.V., Amsterdam, 1998, 245-301. [all data]

Notes

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