Isobutyl acetate
- Formula: C6H12O2
- Molecular weight: 116.1583
- IUPAC Standard InChIKey: GJRQTCIYDGXPES-UHFFFAOYSA-N
- CAS Registry Number: 110-19-0
- 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: Acetic acid, 2-methylpropyl ester; Acetic acid, isobutyl ester; β-Methylpropyl ethanoate; 2-Methylpropyl acetate; 2-Methyl-1-propyl acetate; Acetate d'isobutyle; Isobutyl ethanoate; 2-Methylpropyl ethanoate; Isobutylester kyseliny octove; UN 1213; 2-Methyl-1-propanol, acetate; i-Butyl acetate; NSC 8035; Isobutyl acetate fcc
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Normal alkane RI, 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 | CP-Wax CB | VF-Wax MS | DB-Wax | CP-Wax 57 CB | DB-Wax |
Column length (m) | 30. | 60. | 30. | 50. | 30. |
Carrier gas | Helium | Helium | Helium | Hydrogen | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.20 | 0.25 |
Tstart (C) | 50. | 60. | 40. | 35. | 40. |
Tend (C) | 150. | 220. | 230. | 150. | 230. |
Heat rate (K/min) | 2. | 3. | 3. | 4. | 4. |
Initial hold (min) | 5. | 2. | 5. | 2. | |
Final hold (min) | 5. | 25. | 5. | 17.5 | 5. |
I | 1000. | 1009. | 1000. | 998. | 988. |
Reference | Alves, da Penha, et al., 2012 | Duarte, Dias, et al., 2010 | Zhao, Xu, et al., 2009 | Callejon, Morales, et al., 2008 | Xu, Fan, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | HP-Innowax | DB-Wax | DB-Wax | DB-Wax |
Column length (m) | 30. | 30. | 30. | 60. | 30. |
Carrier gas | He | He | N2 | H2 | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.53 | 0.32 |
Phase thickness (μm) | 0.25 | 0.5 | 0.25 | 1. | 0.5 |
Tstart (C) | 40. | 40. | 40. | 50. | 40. |
Tend (C) | 230. | 200. | 230. | 180. | 200. |
Heat rate (K/min) | 4. | 2. | 4. | 3. | 4. |
Initial hold (min) | 2. | 3. | 2. | 10. | 5. |
Final hold (min) | 15. | 15. | 5. | ||
I | 988. | 992. | 1005. | 1000. | 1005. |
Reference | Fan and Qian, 2006 | Komes, Ulrich, et al., 2006 | Fan and Qian, 2005 | Rizzolo, Cambiaghi, et al., 2005 | Culleré, Escudero, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | DB-Wax | DB-Wax | HP-Innowax |
Column length (m) | 60. | 60. | 30. | 60. | 25. |
Carrier gas | He | He | H2 | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 0.25 | |
Tstart (C) | 40. | 40. | 40. | 40. | 35. |
Tend (C) | 220. | 200. | 200. | 200. | 250. |
Heat rate (K/min) | 3. | 2. | 4. | 2. | 4. |
Initial hold (min) | 10. | 2. | 5. | ||
Final hold (min) | 10. | 60. | |||
I | 1014. | 1007. | 1005. | 1005. | 1009. |
Reference | Hayata, Sakamoto, et al., 2002 | Umano, Hagi, et al., 2002 | Aznar, López, et al., 2001 | Wei, Mura, et al., 2001 | Ong and Acree, 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-Innowax | DB-Wax | DB-Wax | DB-Wax | DB-Wax |
Column length (m) | 25. | 30. | 60. | 60. | 60. |
Carrier gas | Hydrogen | He | He | H2 | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.25 |
Phase thickness (μm) | 0.50 | 0.25 | 0.25 | 0.25 | |
Tstart (C) | 35. | 30. | 30. | 30. | 30. |
Tend (C) | 250. | 190. | 180. | 180. | 180. |
Heat rate (K/min) | 4. | 3. | 2. | 2. | 2. |
Initial hold (min) | 6. | 4. | 4. | 2. | |
Final hold (min) | |||||
I | 1009. | 1017. | 1010. | 1011. | 1014. |
Reference | Ong, Acree, et al., 1998 | Young, Gilbert, et al., 1996 | Takeoka and Butter, 1989 | Takeoka and Butter, 1989 | Takeoka, Flath, et al., 1988 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary |
---|---|
Active phase | DB-Wax |
Column length (m) | 60. |
Carrier gas | H2 |
Substrate | |
Column diameter (mm) | 0.25 |
Phase thickness (μm) | 0.25 |
Tstart (C) | 30. |
Tend (C) | 180. |
Heat rate (K/min) | 2. |
Initial hold (min) | 2. |
Final hold (min) | |
I | 1014. |
Reference | Takeoka, Flath, et al., 1988 |
Comment | MSDC-RI |
References
Go To: Top, Normal alkane RI, 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.
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]
Duarte, Dias, et al., 2010
Duarte, W.F.; Dias, D.R.; Oliveira, J.M.; Teixeira, J.A.; de Almeida e Silva, J.B.; Schwan, R.F.,
Characterization of different fruit wines made from cacao,cupuassu, gabiroba, jaboticaba and umbu,
Food Sci. Technol., 2010, 43, 1564-1572. [all data]
Zhao, Xu, et al., 2009
Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W.,
Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry,
J. Food. Sci., 2009, 74, 2, c90-c99, https://doi.org/10.1111/j.1750-3841.2008.01029.x
. [all data]
Callejon, Morales, et al., 2008
Callejon, R.M.; Morales, M.L.; Ferreira, A.C.S.; Troncoso, A.M.,
Defining the typical aroma of sherry vinegar: sensory and chemical approach,
J. Agric. Food Chem., 2008, 56, 17, 8086-8095, https://doi.org/10.1021/jf800903n
. [all data]
Xu, Fan, et al., 2007
Xu, Y.; Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction,
J. Agric. Food Chem., 2007, 55, 8, 3051-3057, https://doi.org/10.1021/jf0631732
. [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]
Komes, Ulrich, et al., 2006
Komes, D.; Ulrich, D.; Lovric, T.,
Characterization of odor-active compounds in Croatian Rhine Riesling wine, subregion Zagorje,
Eur. Food Res. Technol., 2006, 222, 1-2, 1-7, https://doi.org/10.1007/s00217-005-0094-y
. [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]
Rizzolo, Cambiaghi, et al., 2005
Rizzolo, A.; Cambiaghi, P.; Grassi, M.; Zerbini, P.E.,
Influence of 1-Methylcyclopropene and Storage Atmosphere on Changes in Volatile Compounds and Fruit Quality of Conference Pears,
J. Agric. Food Chem., 2005, 53, 25, 9781-9789, https://doi.org/10.1021/jf051339d
. [all data]
Culleré, Escudero, et al., 2004
Culleré, L.; Escudero, A.; Cacho, J.; Ferreira, V.,
Gas chromatography-olfactometry and chemical quantitative study of the aroma of six premium auality Spanish aged red wines,
J. Agric. Food Chem., 2004, 52, 6, 1653-1660, https://doi.org/10.1021/jf0350820
. [all data]
Hayata, Sakamoto, et al., 2002
Hayata, Y.; Sakamoto, T.; Kozuka, H.; Sakamoto, K.; Osajima, Y.,
Analysis of aromatic volatile compounds in 'Miyabi' melon (Cucumis melo L.) using the Porapak Q column,
J. Jpn. Soc. Hortic. Sci., 2002, 71, 4, 517-525, https://doi.org/10.2503/jjshs.71.517
. [all data]
Umano, Hagi, et al., 2002
Umano, K.; Hagi, Y.; Shibamoto, T.,
Volatile chemicals identified in extracts from newly hybrid citrus, dekopon (Shiranuhi mandarin Suppl. J.),
J. Agric. Food Chem., 2002, 50, 19, 5355-5359, https://doi.org/10.1021/jf0203951
. [all data]
Aznar, López, et al., 2001
Aznar, M.; López, R.; Cacho, J.F.; Ferreira, V.,
Identification and quantification of impact odorants of aged red wines from Rioja. GC-olfactometry, quantitative GC-MS, and odor evaluation of HPLC fractions,
J. Agric. Food Chem., 2001, 49, 6, 2924-2929, https://doi.org/10.1021/jf001372u
. [all data]
Wei, Mura, et al., 2001
Wei, A.; Mura, K.; Shibamoto, T.,
Antioxidative activity of volatile chemicals extracted from beer,
J. Agric. Food Chem., 2001, 49, 8, 4097-4101, https://doi.org/10.1021/jf010325e
. [all data]
Ong and Acree, 1998
Ong, P.K.C.; Acree, T.E.,
Gas chromatography/olfactory analysis of lychee (Litchi chinesis Sonn.),
J. Agric. Food Chem., 1998, 46, 6, 2282-2286, https://doi.org/10.1021/jf9801318
. [all data]
Ong, Acree, et al., 1998
Ong, P.K.C.; Acree, T.E.; Lavin, E.H.,
Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.),
J. Agric. Food Chem., 1998, 46, 2, 611-615, https://doi.org/10.1021/jf970665t
. [all data]
Young, Gilbert, et al., 1996
Young, H.; Gilbert, J.M.; Murray, S.H.; Ball, R.D.,
Causal effects of aroma compounds on Royal Gala apple flavours,
J. Sci. Food Agric., 1996, 71, 3, 329-336, https://doi.org/10.1002/(SICI)1097-0010(199607)71:3<329::AID-JSFA588>3.0.CO;2-8
. [all data]
Takeoka and Butter, 1989
Takeoka, G.; Butter, R.G.,
Volatile constituents of pineapple (Ananas Comosus [L.] Merr.)
in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s)., American Chemical Society, Washington, DC, 1989, 223-237. [all data]
Takeoka, Flath, et al., 1988
Takeoka, G.R.; Flath, R.A.; Güntert, M.; Jennings, W.,
Nectarine volatiles: vacuum steam distillation versus headspace sampling,
J. Agric. Food Chem., 1988, 36, 3, 553-560, https://doi.org/10.1021/jf00081a037
. [all data]
Notes
Go To: Top, Normal alkane RI, 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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