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, custom temperature program
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-Sil 5 CB | CP-Sil 5 CB | Siloxane, 5 % Ph | HP-5 | CP-Sil 8 CB |
Column length (m) | 50. | 50. | 30. | ||
Carrier gas | Nitrogen | Nitrogen | Hydrogen | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | ||
Phase thickness (μm) | 1.20 | 1.20 | 0.25 | ||
Program | 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C (30 min) | 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C | not specified | not specified | 30 0C 3 0C/min -> 150 0C 20 0C/min -> 220 0C |
I | 852. | 849. | 864. | 882. | 880. |
Reference | Collin, Nizet, et al., 2012 | Collin, Nizet, et al., 2012, 2 | VOC BinBase, 2012 | Citron, Riclea, et al., 2011 | de Freitas, Garruti, et al., 2011 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Polydimethyl siloxane, 5 % phenyl | CP-Sil 8 CB | DB-1-MS | HP-5 MS | BPX-5 |
Column length (m) | 30. | 60. | 30. | 30. | |
Carrier gas | Helium | Helium | Helium | Helium | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Program | not specified | Multi-rise program | not specified | 40 0C (3 min) 3 0C/min -> 160 0C (2 min) 8 0C/min -> 220 0C (3 min) | 35 0C (5 min) 3 0C/min -> 210 0C 40 0C/min -> 240 0C (10 min) |
I | 864. | 886. | 866. | 884. | 893. |
Reference | Skogerson, Wohlgemuth, et al., 2011 | Di Giusto, Bessiere, et al., 2010 | Takeoka, Hobbs, et al., 2010 | Fan, Lu, et al., 2009 | se Souza, Cardeal, et al., 2009 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | BPX-5 | CP-Sil 5 Cb | HP-5 | HP-5 | HP-1 |
Column length (m) | 30. | 50. | 30. | 30. | 50. |
Carrier gas | Helium | Nitrogen | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.2 |
Phase thickness (μm) | 0.25 | 1.20 | 0.25 | 0.25 | 0.33 |
Program | not specified | 40 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C (30 min) | 40 0C (2 min) 5 0C/min -> 80 0C 7 oC/min -> 160 0C 9 0C/min -> 200 0C 20 0C/min -> 280 0C (10 min) | not specified | 40C(2min) => 2C/min => 200C => 15C/min => 250C (30min) |
I | 884. | 851. | 876. | 875. | 852. |
Reference | se Souza, Cardeal, et al., 2009 | Collin, Nizet, et al., 2008 | Zhao, Li, et al., 2008 | Zhao, Li, et al., 2008 | Barra, Baldovini, 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 | SPB-1 | VB-5 | SE-54 | SE-30 |
Column length (m) | 30. | 30. | 60. | 30. | |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.25 | 1. | 0.25 | |
Program | 50C(1min) => 5C/min => 100C => 10C/min => 250C (9min) | 40C(10min) => 2C/min => 200C(1min) => 2C/min => 250C (10min) | 35C(1min) => 4C/min => 175C => 10C/min => 260C | 35C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 10C/min => 230C(10min) | not specified |
I | 876. | 851. | 871. | 878. | 859. |
Reference | Beaulieu and Lancaster, 2007 | Bosch-Fuste, Riu-Aumatell, et al., 2007 | Karlshøj, Nielsen, et al., 2007 | Lasekan, Buettner, et al., 2007 | Liu, Liang, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | CP-Sil5 CB MS | ZB-5 | SPB-1 | SE-52 |
Column length (m) | 50. | 30. | 30. | 30. | |
Carrier gas | He | N2 | He | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.32 | ||
Phase thickness (μm) | 1.2 | 0.25 | 0.15 | ||
Program | 50C => 3C/min => 200C(10min) => 10C/min => 290C(10min) | 36C => 20C/min => 85C => 1C/min => 145C => 3C/min => 250C(30min) | not specified | not specified | 45C => 1C/min => 100C => 5C/min => 250C (10min) |
I | 867. | 843. | 875. | 860. | 882. |
Reference | Splivallo, Bossi, et al., 2007 | Callemien, Dasnoy, et al., 2006 | Kubota T., Dorea H.S., et al., 2006 | Riu-Aumatell, Bosch-Fuste´, et al., 2006 | Tognolini, Barocelli, 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 | CP-Sil 5 CB | CP-Sil 5 CB | Polydimethyl siloxane with 5 % Ph groups | SE-54 |
Column length (m) | 60. | 50. | 50. | 30. | |
Carrier gas | Nitrogen | Nitrogen | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | |
Phase thickness (μm) | 0.25 | 1.2 | 1.20 | 0.25 | |
Program | 50C => 5C/min => 100C => 15C/min => 250C (19C) | 36 0C 20 0C/min -> 85 0C 1 iC/min -> 145 0C 3 0C/min -> 250 0C | 36 0C 20 0C/min -> 85 0C 1 0C/min -> 145 0C 3 0C/min -> 250 0C | not specified | 40C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 15C/min => 230C (10min) |
I | 876. | 843. | 843. | 876. | 878. |
Reference | Beaulieu, 2005 | Callamien, Dasnoy, et al., 2005 | Callemien, Dasnoy, et al., 2005 | Pino, Marbot, et al., 2005 | Buettner, 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | CP Sil 5 CB | MFE-73 | DB-5MS | SE-30 | |
Column length (m) | 50. | 30. | |||
Carrier gas | He | ||||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | |||
Phase thickness (μm) | 1.2 | 0.25 | |||
Program | 36C => 20C/min => 85C => 1C/min => 145C => 3C/min => 250C(30min) | not specified | not specified | 40C => 2C/min => 60C => 4C/min => 260C | not specified |
I | 853. | 876. | 860. | 876. | 860. |
Reference | Counet, Ouwerx, et al., 2004 | El-Shazily, Hafez, et al., 2004 | Escudero, Gogorza, et al., 2004 | Maia, Andrade, et al., 2004 | Vinogradov, 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-1 | HP-5 | HP-5MS | MFE-73 | HP-5 |
Column length (m) | 30. | 30. | 30. | 30. | |
Carrier gas | H2 | He | He | H2 | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Program | 40C(10min) => 2C/min => 110C => 5C/min => 200C(10min) | 40C(1min) => 5C/min => 180C => 10C/min => 220C(2min) | 40C(1min) => 5C/min => 220C => 10C/min => 240C(2min) | not specified | not specified |
I | 882. | 878. | 878. | 860. | 880. |
Reference | Alves and Franco, 2003 | Demyttenaere, Dagher, et al., 2003 | Demyttenaere, Dagher, et al., 2002 | Ferreira, Ortín, et al., 2002 | Jordán, Goodner, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5MS | CP Sil 5 CB | SPB-1 | DB-5 | SE-54 |
Column length (m) | 30. | 50. | 60. | 30. | 30. |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.53 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 1.2 | 5. | 0.25 | 0.25 |
Program | 40C (10min) => 3C/min => 120C => 10C/min => 250C (5min) | 36C => 20C/min => 120C(20min) => 2C/min => 250C(30min) | 40C(6min) => 5C/min => 80C => 10C/min => 200C | 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) | 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) |
I | 877. | 849. | 859. | 880. | 880. |
Reference | Ansorena, Gimeno, et al., 2001 | Lermusieau, Bulens, et al., 2001 | Flanagan, Streete, et al., 1997 | Guth, 1997 | Guth, 1997 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5 | SPB-1 | SPB-1 | DB-1 |
Column length (m) | 30. | 30. | 60. | 60. | 30. |
Carrier gas | Helium | Helium | H2 | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.53 | 0.53 | 0.25 |
Phase thickness (μm) | 1. | 1. | 5.0 | 5.0 | 0.25 |
Program | 0C(5min) => 60C/min => 60C (5min) => 4C/min => 250C (5min) | 0C(5min) => 60C/min => 60C (5min) => 4C/min => 250C (5min) | 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C | not specified | 30C (2min) => 2C/min => 150C => 4C/min => 250C |
I | 847. | 854. | 859. | 884. | 855. |
Reference | Storer, Elmore, et al., 1993 | Storer, Elmore, et al., 1993 | Strete, Ruprah, et al., 1992 | Strete, Ruprah, et al., 1992 | Takeoka, Flath, et al., 1988 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary |
---|---|---|
Active phase | DB-1 | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. |
Column length (m) | 30. | 50. |
Carrier gas | H2 | Hydrogen |
Substrate | ||
Column diameter (mm) | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | |
Program | 30C (2min) => 2C/min => 150C => 4C/min => 250C | not specified |
I | 858. | 853. |
Reference | Takeoka, Flath, et al., 1988 | Waggott and Davies, 1984 |
Comment | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Collin, Nizet, et al., 2012
Collin, S.; Nizet, S.; Gros, J.,
Le houblonnage a cru des bieres speciales belges est bien plus qu'une simple dissolution des composes aromatiques du houblon (in Flamish),
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Collin, Nizet, et al., 2012, 2
Collin, S.; Nizet, S.; Bouuaert, T.C.; Despartures, P.-M.,
MAin odorants in Jura Flor-Sherry wines. Relative contributions of sotolon, abhexon, and theaspirane-derived compounds,
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VOC BinBase, 2012
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Citron, Riclea, et al., 2011
Citron, C.A.; Riclea, R.; Brock, N.L.; Dickschat, J.S.,
Biosynthesis of acorane sesquiterpenes by Trichoderma. Electronic supplemental materials (ESI),
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Di Giusto, B.; Bessiere, J.-M.; Gueroult, M.; Lim, L.B.L.; Marshall, D.J.; Hossaert-McKey, M.; Gaume, L.,
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Volatile constituents of the aerial parts of Salvia apiana Jepson,
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Karlshøj, Nielsen, et al., 2007
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Lasekan, Buettner, et al., 2007
Lasekan, O.; Buettner, A.; Christlbauer, M.,
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Liu, Liang, et al., 2007
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Splivallo, Bossi, et al., 2007
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Callemien, Dasnoy, et al., 2006
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Beaulieu, J.C.,
Within-Season Volatile and Quality Differences in Stored Fresh-Cut Cantaloupe Cultivars,
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Callamien, Dasnoy, et al., 2005
Callamien, D.; Dasnoy, S.; Heynen, O.; Badot, C.; Collin, S.,
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Callemien, Dasnoy, et al., 2005
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Pino, Marbot, et al., 2005
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
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Buettner, 2004
Buettner, A.,
Investigation of potent odorants and afterodor development in two chardonnay wines using the Buccal Odor Screening System (BOSS),
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Counet, Ouwerx, et al., 2004
Counet, C.; Ouwerx, C.; Rosoux, D.; Collin, S.,
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El-Shazily, Hafez, et al., 2004
El-Shazily, A.M.; Hafez, S.S.; Wink, M.,
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Escudero, Gogorza, et al., 2004
Escudero, A.; Gogorza, B.; Melús, M.A.; Ortín, N.; Cacho, J.; Ferreira, V.,
Characterization of the aroma of a wine from Maccabeo. Key role played by compounds with low odor activity values,
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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.),
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Vinogradov, 2004
Vinogradov, B.A.,
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Alves and Franco, 2003
Alves, G.L.; Franco, M.R.B.,
Headspace gas chromatography-mass spectrometry of volatile compounds in murici (Byrsonima crassifolia L. Rich),
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Notes
Go To: Top, Normal alkane RI, non-polar column, custom temperature program, References
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