Butanoic acid, hexyl ester
- Formula: C10H20O2
- Molecular weight: 172.2646
- IUPAC Standard InChI: InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3
- IUPAC Standard InChIKey: XAPCMTMQBXLDBB-UHFFFAOYSA-N
- CAS Registry Number: 2639-63-6
- 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. - Isotopologues:
- Other names: Butyric acid, hexyl ester; n-Hexyl butanoate; n-Hexyl butyrate; n-Hexyl n-butyrate; Hexyl butanoate; Hexyl butyrate; 1-Hexyl butyrate; n-Hexyl n-butanoate; Esyl butanoate
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Normal alkane RI, non-polar column, temperature ramp
Go To: Top, 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
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-5 | HP-5 MS | HP-5 MS | DB-5 | HP-5 MS |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | Helium | Helium | Helium | Nitrogen | Helium |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 60. | 60. | 40. | 40. | 60. |
| Tend (C) | 240. | 250. | 250. | 230. | 250. |
| Heat rate (K/min) | 3. | 2. | 4. | 2. | 2. |
| Initial hold (min) | 2. | 8. | 2. | 8. | |
| Final hold (min) | 15. | 5. | 15. | ||
| I | 1196. | 1193. | 1191. | 1193. | 1194. |
| Reference | Kahriman, Tosun, et al., 2011 | Farhat, Ginies, et al., 2009 | Raffo, Kelderer, et al., 2009 | Scrivanti, Anton, et al., 2009 | Sahraoui, Vian, et al., 2008 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | HP-5 MS | DB-5 | DB-1 | HP-5 | HP-5 |
| Column length (m) | 30. | 30. | 60. | 30. | 30. |
| Carrier gas | Helium | He | He | H2 | |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 1. | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 50. | 40. | 60. | 35. | 50. |
| Tend (C) | 250. | 250. | 250. | 200. | 280. |
| Heat rate (K/min) | 10. | 4. | 5. | 3. | 4. |
| Initial hold (min) | 2. | 2. | 5. | 2. | |
| Final hold (min) | 5. | 15. | 10. | 10. | |
| I | 1192. | 1191. | 1173. | 1191. | 1184. |
| Reference | Yasuda, Shigehisa, et al., 2008 | Fan and Qian, 2006 | Hadian, Sonboli, et al., 2006 | Isidorov, Purzynska, et al., 2006 | Pino, Sauri-Duch, et al., 2006 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | DB-1 | DB-5 | Methyl Silicone | HP-5 |
| Column length (m) | 30. | 60. | 30. | 12.5 | 30. |
| Carrier gas | He | He | N2 | He | N2 |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 40. | 60. | 40. | 50. | 60. |
| Tend (C) | 260. | 250. | 250. | 270. | 220. |
| Heat rate (K/min) | 2. | 5. | 4. | 4. | 5. |
| Initial hold (min) | 5. | 2. | 10. | ||
| Final hold (min) | 20. | 5. | |||
| I | 1195. | 1175. | 1191. | 1154. | 1193. |
| Reference | Senatore, Landolfi, et al., 2006 | Fakhari, Salehi, et al., 2005 | Fan and Qian, 2005 | Ricci, Fraternale, et al., 2005 | Campeol, Flamini, et al., 2001 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | OV-101 | Methyl Silicone | HP-1 | DB-1 | HP-101 |
| Column length (m) | 50. | 50. | 25. | 60. | 50. |
| Carrier gas | Nitrogen | H2 | H2 | He | H2 |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.5 | 0.17 | 0.25 | 0.3 | |
| Tstart (C) | 40. | 40. | 40. | 60. | 65. |
| Tend (C) | 200. | 260. | 260. | 220. | 300. |
| Heat rate (K/min) | 2. | 4. | 3. | 3. | 2. |
| Initial hold (min) | 10. | 0.5 | 5. | 5. | |
| Final hold (min) | |||||
| I | 1175. | 1177. | 1182. | 1176. | 1170. |
| Reference | Tamura, Boonbumrung, et al., 2000 | Vendramini and Trugo, 2000 | Lopes, Koketsu, et al., 1999 | Werkhoff and Güntert, 1997 | Demarne and van der Walt, 1993 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-1 | DB-1 | DB-1 | DB-1 | Ultra-1 |
| Column length (m) | 30. | 30. | 30. | 30. | 25. |
| Carrier gas | He | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 50. | 50. | 50. | 50. | 80. |
| Tend (C) | 240. | 240. | 240. | 240. | 260. |
| Heat rate (K/min) | 3. | 3. | 5. | 5. | 3. |
| Initial hold (min) | 5. | 5. | 3. | 3. | |
| Final hold (min) | |||||
| I | 1173. | 1175. | 1173. | 1175. | 1173. |
| Reference | Shiota, 1993 | Shiota, 1993 | Shiota, 1993 | Shiota, 1993 | Okumura, 1991 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary |
|---|---|---|
| Active phase | OV-101 | OV-101 |
| Column length (m) | 50. | 50. |
| Carrier gas | Helium | Helium |
| Substrate | ||
| Column diameter (mm) | 0.25 | 0.25 |
| Phase thickness (μm) | ||
| Tstart (C) | 40. | 40. |
| Tend (C) | 200. | 200. |
| Heat rate (K/min) | 2. | 5. |
| Initial hold (min) | 0. | 0. |
| Final hold (min) | 0. | 0. |
| I | 1179. | 1185. |
| Reference | Tkachenko and Zenkevich, 1987 | Tkachenko and Zenkevich, 1987 |
| Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Kahriman, Tosun, et al., 2011
Kahriman, N.; Tosun, G.; Terzioglu, S.; Karaoglu, S.A.; Yayh, N.,
Chemical composition and antimicrobial activity of the essential oils from the flower, leaf, and stem of Senecio pandurifolis,
Rec. Nat. Prod., 2011, 5, 2, 82-91. [all data]
Farhat, Ginies, et al., 2009
Farhat, A.; Ginies, C.; Romdhane, M.; Chemat, F.,
Eco-friendly and cleaner process for isolation of essential oil usung microwave energy. Experimantal and theoretical study.,
J. Chromatogr. A., 2009, 1216, 26, 5077-5085, https://doi.org/10.1016/j.chroma.2009.04.084
. [all data]
Raffo, Kelderer, et al., 2009
Raffo, A.; Kelderer, M.; Paoletti, F.; Zanella, A.,
Impact of innovative controlled atmosphere storage technologies and postharvest treatment on volatile compound production in Cv. Pinova apples,
J. Agric. Food Chem., 2009, 57, 3, 915-923, https://doi.org/10.1021/jf802054y
. [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
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Sahraoui, Vian, et al., 2008
Sahraoui, N.; Vian, M.A.; Bornard, I.; Boutekedjiret, C.; Chemat, F.,
Improved microwave steam distillation apparatus for isolation of essential oils. Comparison with conventional steam distillation,
J. Chromatogr. A., 2008, 1210, 2, 229-233, https://doi.org/10.1016/j.chroma.2008.09.078
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Yasuda, Shigehisa, et al., 2008
Yasuda, T.; Shigehisa, S.; Yuasa, K.; Okutani-Akamatsu, Y.; Teramoto, N.; Watanabe, T.; Mochizuki, F.,
Sex attactant pheromone of the sorghum plant bug Stenotus rubrovittatus (Natsumura) (Heteroptera: Miridae),
Appl. Entomol. Zool., 2008, 43, 2, 219-226, https://doi.org/10.1303/aez.2008.219
. [all data]
Fan and Qian, 2006
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]
Hadian, Sonboli, et al., 2006
Hadian, J.; Sonboli, A.; Ebrahimi, S.N.; Mirjalili, M.H.,
Essential oil composition of Nepeta satureioides from Iran,
Chem. Nat. Compd. (Engl. Transl.), 2006, 42, 2, 175-177, https://doi.org/10.1007/s10600-006-0071-0
. [all data]
Isidorov, Purzynska, et al., 2006
Isidorov, V.; Purzynska, A.; Modzelewska, A.; Serowiecka, M.,
Distribution coefficients of aliphatic alcohols, carbonyl compounds and esters between air and Carboxen/polydimethylsiloxane fiber coating,
Anal. Chim. Acta., 2006, 560, 1-2, 103-109, https://doi.org/10.1016/j.aca.2005.12.043
. [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]
Senatore, Landolfi, et al., 2006
Senatore, F.; Landolfi, S.; Celik, S.; Bruno, M.,
Volatile components of Centaurea calcitrapa L. and Centaurea sphaerocephala L. ssp. sphaerocephala, two Asteraceae growing wild in Sicily,
Flavour Fragr. J., 2006, 21, 2, 282-285, https://doi.org/10.1002/ffj.1585
. [all data]
Fakhari, Salehi, et al., 2005
Fakhari, A.R.; Salehi, P.; Heydari, R.; Ebrahimi, S.N.; Haddad, P.R.,
Hydrodistillation-headspace solvent microextraction, a new method for analysis of the essential oil components of Lavandula angustifolia Mill.,
J. Chromatogr. A, 2005, 1098, 1-2, 14-18, https://doi.org/10.1016/j.chroma.2005.08.054
. [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]
Ricci, Fraternale, et al., 2005
Ricci, D.; Fraternale, D.; Giamperi, L.; Bucchini, A.; Epifano, F.; Burini, G.; Curini, M.,
Chemical composition, antimicrobial and antioxidant activity of the essential oil of Teucrium marum (Lamiaceae),
J. Ethnopharmacol., 2005, 98, 1-2, 195-200, https://doi.org/10.1016/j.jep.2005.01.022
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Campeol, Flamini, et al., 2001
Campeol, E.; Flamini, G.; Chericoni, S.; Catalano, S.; Cremonini, R.,
Volatile compounds from three cultivars of Olea europaea from Italy,
J. Agric. Food Chem., 2001, 49, 11, 5409-5411, https://doi.org/10.1021/jf010455n
. [all data]
Tamura, Boonbumrung, et al., 2000
Tamura, H.; Boonbumrung, S.; Yoshizawa, T.; Varanyanond, W.,
Volatile components of the essential oil in the pulp of four yellow mangoes (Mangifera indica L.) in Thailand,
Food Sci. Technol. Res., 2000, 6, 1, 68-73, https://doi.org/10.3136/fstr.6.68
. [all data]
Vendramini and Trugo, 2000
Vendramini, A.L.; Trugo, L.C.,
Chemical composition of acerola fruit (Malpighia punicifolia L.) at three stages of maturity,
Food Chem., 2000, 71, 2, 195-198, https://doi.org/10.1016/S0308-8146(00)00152-7
. [all data]
Lopes, Koketsu, et al., 1999
Lopes, D.; Koketsu, M.; Carauta, J.P.P.; de Oliveira, R.R.; Kaplan, M.A.C.,
Chemical composition of Pourouma guianensis Aublet essential oils,
Flavour Fragr. J., 1999, 14, 4, 233-236, https://doi.org/10.1002/(SICI)1099-1026(199907/08)14:4<233::AID-FFJ813>3.0.CO;2-L
. [all data]
Werkhoff and Güntert, 1997
Werkhoff, P.; Güntert, M.,
Identification of some ester compounds in bourbon vanilla beans,
Lebensm. Wiss. Technol., 1997, 30, 4, 429-431, https://doi.org/10.1006/fstl.1996.0194
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Demarne and van der Walt, 1993
Demarne, F.-E.; van der Walt, J.J.A.,
Composition of the Essential Oil of Pelargonium citronellum (Geraniaceae),
J. Essent. Oil Res., 1993, 5, 3, 233-238, https://doi.org/10.1080/10412905.1993.9698214
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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
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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
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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]
Notes
Go To: Top, Normal alkane RI, non-polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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