Butanoic acid, 3-methylbutyl ester
- Formula: C9H18O2
- Molecular weight: 158.2380
- IUPAC Standard InChIKey: PQLMXFQTAMDXIZ-UHFFFAOYSA-N
- CAS Registry Number: 106-27-4
- 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: Butyric acid, isopentyl ester; Isoamyl butanoate; Isoamyl butylate; Isoamyl butyrate; Isopentyl butyrate; 3-Methylbutyl butyrate; Isopentyl butanoate; Isoamyl-n-butyrate; UN 2620; 3-Methyl-1-butyl butanoate; 3-Methylbutyl butanoate; Isopentyl-n-butyrate; 3-Methylbutyl n-butyrate; Isopentyl alcohol, butyrate
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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 | DB-5 | HP-5 MS | DB-1 | DB-5 |
Column length (m) | 25. | 30. | 30. | 30. | 30. |
Carrier gas | Helium | Nitrogen | Helium | He | He |
Substrate | |||||
Column diameter (mm) | 0.20 | 0.25 | 0.25 | 0.32 | |
Phase thickness (μm) | 0.33 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 60. | 40. | 50. | 50. | 40. |
Tend (C) | 240. | 230. | 230. | 220. | 250. |
Heat rate (K/min) | 3. | 2. | 4. | 6. | 4. |
Initial hold (min) | 4. | 2. | 2. | ||
Final hold (min) | 7. | 10. | 20. | 15. | |
I | 1068. | 1058. | 1058. | 1042. | 1056. |
Reference | Maridass, 2009 | Scrivanti, Anton, et al., 2009 | Forero, Quijano, et al., 2008 | Audino, Alzogaray, et al., 2007 | Fan and Qian, 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | HP-5 | HP-5 | DB-5 | HP-5 |
Column length (m) | 30. | 30. | 25. | 30. | 25. |
Carrier gas | He | H2 | He | N2 | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.2 | 0.32 | 0.2 |
Phase thickness (μm) | 1. | 0.25 | 0.33 | 0.25 | 0.33 |
Tstart (C) | 40. | 50. | 60. | 40. | 40. |
Tend (C) | 250. | 280. | 240. | 250. | 190. |
Heat rate (K/min) | 4. | 4. | 3. | 4. | 4. |
Initial hold (min) | 2. | 2. | 2. | ||
Final hold (min) | 15. | 10. | 7. | 5. | 5. |
I | 1056. | 1060. | 1068. | 1056. | 1039. |
Reference | Fan and Qian, 2006 | Pino, Sauri-Duch, et al., 2006 | Duarte, Figueira, et al., 2005 | Fan and Qian, 2005 | Azodanlou, Darbellay, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | DB-5 | DB-5 | DB-5 | HP-5 |
Column length (m) | 30. | 30. | 30. | 25. | 30. |
Carrier gas | He | H2 | He | N2 | N2 |
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) | 40. | 60. | 60. | 50. | 60. |
Tend (C) | 220. | 280. | 240. | 250. | 220. |
Heat rate (K/min) | 5. | 4. | 3. | 4. | 5. |
Initial hold (min) | 1. | 10. | 10. | ||
Final hold (min) | 20. | 40. | 10. | ||
I | 1062. | 1060. | 1008. | 1060. | 1013. |
Reference | Ledauphin, Guichard, et al., 2003 | Pino, Marbot, et al., 2003 | da Silva, Luz, et al., 2003 | Zrira, Elamrani, et al., 2003 | Gallori, 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 | DB-1 | DB-1 | BP-1 | SE-30 |
Column length (m) | 50. | 30. | 30. | 25. | |
Carrier gas | He | He | He | Helium | |
Substrate | |||||
Column diameter (mm) | 0.22 | 0.25 | 0.25 | 0.33 | |
Phase thickness (μm) | 1. | 0.25 | 0.25 | ||
Tstart (C) | 100. | 50. | 50. | 45. | 70. |
Tend (C) | 220. | 240. | 240. | 180. | 170. |
Heat rate (K/min) | 1. | 3. | 3. | 3. | 2. |
Initial hold (min) | 1. | 5. | 5. | 3. | |
Final hold (min) | |||||
I | 1042. | 1038. | 1039. | 1042. | 1040. |
Reference | Camciuc, Bessière, et al., 1998 | Shiota, 1993 | Shiota, 1993 | Wyllie, Brophy, et al., 1990 | Alves and Jennings, 1979 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | 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.
Maridass, 2009
Maridass, M.,
Inter-generic relationships of Ocimum and Origanum based on GC-MS volatile oils data using software NTSPSpc version 2.0,
Ethnobotanical Leaflets, 2009, 13, 83-88. [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]
Audino, Alzogaray, et al., 2007
Audino, P.G.; Alzogaray, R.A.; Vassena, C.; Masuh, H.; Fontán, A.; Gatti, P.; Martínez, A.; Camps, F.; Cork, A.; Zerba, E.,
Volatile compounds secreted by Brindley's glands of adult Triatoma infestans: identification and biological activity of previously unidentified compounds,
Journal of Vector Ecology, 2007, 32, 1, 75-82, https://doi.org/10.3376/1081-1710(2007)32[75:VCSBBO]2.0.CO;2
. [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]
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]
Duarte, Figueira, et al., 2005
Duarte, M.C.T.; Figueira, G.M.; Sartoratto, A.; Rehder, V.L.G.; Delarmelina, C.,
Anti-Candida activity of Brazilian medicinal plants,
J. Ethnopharmacol., 2005, 97, 2, 305-311, https://doi.org/10.1016/j.jep.2004.11.016
. [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]
Azodanlou, Darbellay, et al., 2003
Azodanlou, R.; Darbellay, C.; Luisier, J.-L.; Villettaz, J.-C.; Amadò, R.,
Quality assessment of strawberries (Fragaria species),
J. Agric. Food Chem., 2003, 51, 3, 715-721, https://doi.org/10.1021/jf0200467
. [all data]
Ledauphin, Guichard, et al., 2003
Ledauphin, J.; Guichard, H.; Saint-Clair, J.-F.; Picoche, B.; Barillier, D.,
Chemical and sensorial aroma characterization of freshly distilled calvados. 2. Identification of volatile compounds and key odorants,
J. Agric. Food Chem., 2003, 51, 2, 433-442, https://doi.org/10.1021/jf020373e
. [all data]
Pino, Marbot, et al., 2003
Pino, J.A.; Marbot, R.; Fuentes, V.,
Characterization of volatiles in Bullock's heart (Annona reticulata L.) fruit cultivars from Cuba,
J. Agric. Food Chem., 2003, 51, 13, 3836-3839, https://doi.org/10.1021/jf020733y
. [all data]
da Silva, Luz, et al., 2003
da Silva, J.D.; Luz, A.I.R.; da Silva, M.H.L.; Andrade, E.H.A.; Soghbi, M.G.B.; Maia, J.G.S.,
Essential oils of the leaves and stems of four Psidium spp.,
Flavour Fragr. J., 2003, 18, 3, 240-243, https://doi.org/10.1002/ffj.1219
. [all data]
Zrira, Elamrani, et al., 2003
Zrira, S.; Elamrani, A.; Benjilali, B.,
Chemical composition of the essential oil of Pistacia lentiscus L. from Morocco - a seasonal variation,
Flavour Fragr. J., 2003, 18, 6, 475-480, https://doi.org/10.1002/ffj.1221
. [all data]
Gallori, Flamini, et al., 2001
Gallori, S.; Flamini, G.; Bilia, A.R.; Morelli, I.; Landini, A.; Vincieri, F.F.,
Chemical composition of some traditional herbal drug preparations: essential oil and aromatic water of costmary (Balsamita suaveolens Pers.),
J. Agric. Food Chem., 2001, 49, 12, 5907-5910, https://doi.org/10.1021/jf0107656
. [all data]
Camciuc, Bessière, et al., 1998
Camciuc, M.; Bessière, J.M.; Vilarem, G.; Gaset, A.,
Volatile components in okra seed coat,
Phytochemistry, 1998, 48, 2, 311-315, https://doi.org/10.1016/S0031-9422(97)01127-8
. [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]
Alves and Jennings, 1979
Alves, S.; Jennings, W.G.,
Volatile composition of certain Amazonian fruits,
Food Chem., 1979, 4, 2, 149-159, https://doi.org/10.1016/0308-8146(79)90039-6
. [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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