1-Butanol, 3-methyl-, acetate
- Formula: C7H14O2
- Molecular weight: 130.1849
- IUPAC Standard InChIKey: MLFHJEHSLIIPHL-UHFFFAOYSA-N
- CAS Registry Number: 123-92-2
- 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: Isopentyl alcohol, acetate; Acetic acid, 3-methylbutyl ester; Banana oil; Isoamyl acetate; Isoamyl ethanoate; Isopentyl acetate; Pear oil; 3-Methyl-1-butyl acetate; 3-Methylbutyl acetate; CH3C(O)O(CH2)2CH(CH3)2; Isopentyl ethanoate; 3-Methyl-1-butanol acetate; 3-Methylbutyl ethanoate; Acetic acid, isopentyl ester; 2-Methylbutyl ethanoate; Isoamylester kyseliny octove; i-Amyl acetate; 3-Methylbutyl ester of acetic acid; β-Methyl butyl acetate; 3-Methyl butyl ester acetic acid; Amyl acetate ester; Amyl acetate, common; Isopentyl ester acetic acid; Acetic acid, isoamyl ester; 3-Methyl-1-butanyl acetate; 3-methyl-but-1-yl acetate; 1-Butanol, 3-methyl-, 1-acetate; NSC 9260; Isopentyl alcohol, acetate pear oil; Jargonelle pear essence; 3-methyl-1-butyl acetate (isoamyl acetate)
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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 | Optima-5 MS | VF-5 MS | VF-5 MS | DB-1-MS | SE-54 |
Column length (m) | 30. | 60. | 60. | 60. | 30. |
Carrier gas | Helium | Helium | Helium | Helium | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 35. | 30. | 30. | 30. | 0. |
Tend (C) | 250. | 260. | 260. | 200. | 200. |
Heat rate (K/min) | 10. | 2. | 2. | 2. | 6. |
Initial hold (min) | 3. | 4. | 2. | ||
Final hold (min) | 5. | 28. | 28. | 35. | |
I | 876. | 879. | 883. | 865. | 878. |
Reference | Goeminne, Vandendriessche, et al., 2012 | Leffingwell and Alford, 2011 | Leffingwell and Alford, 2011 | Takeoka, Hobbs, et al., 2010 | Laselan, Buettner, et al., 2009 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 MS | DB-1 | ZB-1 | RTX-5 | DB-5 |
Column length (m) | 30. | 30. | 30. | 10. | 30. |
Carrier gas | Helium | He | Nitrogen | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.18 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.2 | 0.25 |
Tstart (C) | 50. | 30. | 45. | 40. | 40. |
Tend (C) | 230. | 210. | 230. | 275. | 250. |
Heat rate (K/min) | 4. | 5. | 3. | 50. | 4. |
Initial hold (min) | 4. | 0.5 | 2. | ||
Final hold (min) | 10. | 0.5 | 5. | ||
I | 876. | 852. | 878. | 881. | 875. |
Reference | Forero, Quijano, et al., 2008 | Kumazawa, Itobe, et al., 2008 | Mierendorff, Stahl-Biskup, et al., 2008 | Setkova, Risticevic, et al., 2007 | 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-5 | DB-5 | DB-5 | DB-5 | DB-5 |
Column length (m) | 30. | 30. | 13.5 | 30. | 30. |
Carrier gas | He | N2 | He | N2 | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.25 | 0.32 |
Phase thickness (μm) | 1. | 1. | 0.25 | 0.25 | |
Tstart (C) | 40. | 40. | 35. | 40. | 40. |
Tend (C) | 250. | 230. | 225. | 240. | 250. |
Heat rate (K/min) | 4. | 6. | 6. | 4. | 4. |
Initial hold (min) | 2. | 2. | 3. | 2. | 2. |
Final hold (min) | 15. | 15. | 5. | ||
I | 875. | 878. | 877. | 877. | 875. |
Reference | Fan and Qian, 2006 | Fan and Qian, 2006, 2 | de Souza, Vásquez, et al., 2006 | El-Sayed, Heppelthwaite, et al., 2005 | Fan and Qian, 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | HP-5MS | HP-5 | SPB-5 | ZB-1 |
Column length (m) | 60. | 30. | 25. | 30. | 30. |
Carrier gas | He | He | He | He | N2 |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.2 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.33 | 0.25 | 0.25 |
Tstart (C) | 30. | 60. | 40. | 40. | 45. |
Tend (C) | 260. | 285. | 190. | 220. | 230. |
Heat rate (K/min) | 2. | 4.3 | 4. | 5. | 3. |
Initial hold (min) | 2. | 1. | |||
Final hold (min) | 28. | 5. | 20. | ||
I | 882.6 | 876. | 865. | 878. | 878. |
Reference | Leffingwell and Alford, 2005 | Tesevic, Nikicevic, et al., 2005 | Azodanlou, Darbellay, et al., 2003 | Ledauphin, Guichard, et al., 2003 | Mierendorff, Stahl-Biskup, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | OV-101 | SPB-1 | HP-5 | HP-5 | DB-5 |
Column length (m) | 12. | 30. | 30. | 30. | 30. |
Carrier gas | He | N2 | H2 | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 0.32 | 0.25 | 0.25 | 0.5 | |
Tstart (C) | 35. | 40. | 50. | 60. | 60. |
Tend (C) | 225. | 200. | 200. | 220. | 245. |
Heat rate (K/min) | 6. | 3. | 3. | 5. | 3. |
Initial hold (min) | 3. | 10. | 10. | 3. | |
Final hold (min) | 20. | ||||
I | 858. | 864. | 876. | 875. | 880. |
Reference | Murakami, Goldstein, et al., 2003 | Vichi, Pizzale, et al., 2003 | Isidorov and Jdanova, 2002 | Gallori, Flamini, et al., 2001 | Kotseridis and Baumes, 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Methyl Silicone | BP-5 | OV-1 | HP-1 | HP-1 |
Column length (m) | 50. | 50. | 25. | 25. | 25. |
Carrier gas | H2 | He | H2 | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.5 | 1. | 0.25 | ||
Tstart (C) | 40. | 40. | 40. | 35. | 35. |
Tend (C) | 260. | 190. | 220. | 250. | 250. |
Heat rate (K/min) | 4. | 2. | 3. | 4. | 4. |
Initial hold (min) | 0.5 | 5. | 5. | ||
Final hold (min) | 5. | ||||
I | 865. | 886. | 867. | 860. | 860. |
Reference | Vendramini and Trugo, 2000 | Lopez, Ferreira, et al., 1999 | Oberhofer, Nikiforov, et al., 1999 | Ong and Acree, 1998 | Ong, Acree, et al., 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | DB-5 MS | OV-101 | DB-5 | DB-1 |
Column length (m) | 30. | 50. | 60. | 30. | |
Carrier gas | Helium | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.22 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | |||
Tstart (C) | 35. | 50. | 80. | 40. | 50. |
Tend (C) | 200. | 250. | 200. | 200. | 240. |
Heat rate (K/min) | 6. | 4. | 2. | 3. | 3. |
Initial hold (min) | 2. | 2. | 5. | ||
Final hold (min) | |||||
I | 878. | 864. | 860. | 876. | 853. |
Reference | Larsen and Frisvad, 1995 | Gomez and Ledbetter, 1994 | Egolf and Jurs, 1993 | Shimoda, Shibamoto, et al., 1993 | Shiota, 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 | DB-1 |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 1.0 | 1.0 |
Tstart (C) | 50. | 50. | 50. | 40. | 40. |
Tend (C) | 240. | 240. | 240. | 250. | 250. |
Heat rate (K/min) | 3. | 5. | 5. | 3. | 3. |
Initial hold (min) | 5. | 3. | 3. | ||
Final hold (min) | 30. | 30. | |||
I | 856. | 850. | 856. | 857. | 860. |
Reference | Shiota, 1993 | Shiota, 1993 | Shiota, 1993 | Peppard, 1992 | Peppard, 1992 |
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 | OV-101 | SE-30 |
Column length (m) | 50. | 60. | 60. | 50. | 200. |
Carrier gas | He | He | He | N2 | |
Substrate | |||||
Column diameter (mm) | 0.28 | 0.32 | 0.32 | 0.31 | 0.6 |
Phase thickness (μm) | |||||
Tstart (C) | 80. | 30. | 30. | 0. | 20. |
Tend (C) | 200. | 210. | 210. | 225. | 220. |
Heat rate (K/min) | 2. | 2. | 2. | 3. | 2. |
Initial hold (min) | 4. | 4. | 1. | ||
Final hold (min) | |||||
I | 860. | 866. | 866. | 860. | 861. |
Reference | Anker, Jurs, et al., 1990 | Takeoka and Butter, 1989 | Takeoka and Butter, 1989 | del Rosario, de Lumen, et al., 1984 | Dirinck, de Pooter, et al., 1981 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary |
---|---|
Active phase | OV-1 |
Column length (m) | 183. |
Carrier gas | N2 |
Substrate | |
Column diameter (mm) | 0.762 |
Phase thickness (μm) | |
Tstart (C) | 0. |
Tend (C) | 230. |
Heat rate (K/min) | 1. |
Initial hold (min) | |
Final hold (min) | |
I | 860. |
Reference | Schreyen, Dirinck, et al., 1979 |
Comment | 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.
Goeminne, Vandendriessche, et al., 2012
Goeminne, P.C.; Vandendriessche, T.; Van Eldere, J.; Nicolai, B.M.; Hertog, M.L.; Dupont, L.J.,
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Volatile constituents of the giant pufball mushroom (Calvatia gigantea),
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Volatile constituents of the aerial parts of Salvia apiana Jepson,
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Laselan, Buettner, et al., 2009
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Investigation of the retronasal perseption of palm wine (Elaeis guineensis) aroma by application of sensory analysis and exhaled odorant measurement (EXOM),
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Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction,
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Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese Yanghe Daqu Liquors,
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Leffingwell and Alford, 2005
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Volatile constituents of Perique tobacco,
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Tesevic, Nikicevic, et al., 2005
Tesevic, V.; Nikicevic, N.; Jovanovic, A.; Djokovic, D.; Vujisic, L.; Vuckovic, I.; Bonic, M.,
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Mierendorff, Stahl-Biskup, et al., 2003
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Composition of commercial Cape chamomile oil (Eriocephalus punctulatus),
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Murakami, Goldstein, et al., 2003
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Investigation of beer flavor by gas chromatography-olfactometry,
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Vichi, Pizzale, et al., 2003
Vichi, S.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; López-Tamames, E.,
Solid-phase microextraction in the analysis of virgin olive oil volatile fraction: characterization of virgin olive oils from two distinct geographical areas of Northern Italy,
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Isidorov and Jdanova, 2002
Isidorov, V.; Jdanova, M.,
Volatile organic compounds from leaves litter,
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Kotseridis and Baumes, 2000
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Identification of impact odorants in Bordeaux red grape juice, in the commercial yeast used for its fermentation, and in the produced wine,
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Vendramini and Trugo, 2000
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Chemical composition of acerola fruit (Malpighia punicifolia L.) at three stages of maturity,
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Oberhofer, Nikiforov, et al., 1999
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Investigation of the alteration of the composition of various essential oils used in aroma lamp applications,
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Ong, P.K.C.; Acree, T.E.,
Gas chromatography/olfactory analysis of lychee (Litchi chinesis Sonn.),
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Ong, Acree, et al., 1998
Ong, P.K.C.; Acree, T.E.; Lavin, E.H.,
Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.),
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Larsen and Frisvad, 1995
Larsen, T.O.; Frisvad, J.C.,
Characterization of volatile metabolites from 47 Penicillium taxa,
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Gomez and Ledbetter, 1994
Gomez, E.; Ledbetter, C.A.,
Comparative study of the aromatic profiles of two different plum species: Prunus salicina Lindl and Prunus simonii L.,
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Egolf and Jurs, 1993
Egolf, L.M.; Jurs, P.C.,
Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds,
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Shimoda, Shibamoto, et al., 1993
Shimoda, M.; Shibamoto, T.; Noble, A.C.,
Evaluation of heaspace volatiles of Cabernet Sauvignon wines sampled by an on-column method,
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Shiota, 1993
Shiota, H.,
New esteric components in the volatiles of banana fruit (Musa sapientum L.),
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Peppard, 1992
Peppard, T.L.,
Volatile flavor constituents of Monstera deliciosa,
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Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A.,
Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups,
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Takeoka and Butter, 1989
Takeoka, G.; Butter, R.G.,
Volatile constituents of pineapple (Ananas Comosus [L.] Merr.)
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del Rosario, de Lumen, et al., 1984
del Rosario, R.; de Lumen, B.O.; Habu, T.; Flath, R.A.; Mon, T.R.; Teranishi, R.,
Comparison of headspace volatiles from winged beans and soybeans,
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Dirinck, de Pooter, et al., 1981
Dirinck, P.J.; de Pooter, H.L.; Willaert, G.A.; Schamp, N.M.,
Flavor quality of cultivated strawberries: the role of the sulfur compounds,
J. Agric. Food Chem., 1981, 29, 2, 316-321, https://doi.org/10.1021/jf00104a024
. [all data]
Schreyen, Dirinck, et al., 1979
Schreyen, L.; Dirinck, P.; Sandra, P.; Schamp, N.,
Flavor analysis of quince,
J. Agric. Food Chem., 1979, 27, 4, 872-876, https://doi.org/10.1021/jf60224a058
. [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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