Butanoic acid, 2-methyl-
- Formula: C5H10O2
- Molecular weight: 102.1317
- IUPAC Standard InChIKey: WLAMNBDJUVNPJU-UHFFFAOYSA-N
- CAS Registry Number: 116-53-0
- 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. - Species with the same structure:
- Stereoisomers:
- Other names: Butyric acid, 2-methyl-; α-Methylbutyric acid; Active valeric acid; Ethylmethylacetic acid; Methylethylacetic acid; 2-Methylbutanoic acid; 2-Methylbutyric acid; 2-Methybutyric acid; (.+/-.)-2-Methylbutanoic acid; DL-2-Methylbutyric acid; NSC 7304; 600-07-7
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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 | VF-5 MS | VF-5 MS | HP-5 MS | HP-5 MS | HP-5 MS |
Column length (m) | 60. | 60. | 30. | 30. | 30. |
Carrier gas | Helium | Helium | Helium | Helium | Helium |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 30. | 30. | 50. | 70. | 35. |
Tend (C) | 260. | 260. | 240. | 290. | 195. |
Heat rate (K/min) | 2. | 2. | 4. | 5. | 2. |
Initial hold (min) | 2. | 5. | |||
Final hold (min) | 28. | 28. | 10. | 10. | 30. |
I | 875. | 879. | 862. | 832. | 859. |
Reference | Leffingwell and Alford, 2011 | Leffingwell and Alford, 2011 | Pino, Marquez, et al., 2010 | Radulovic, Blagojevic, et al., 2010 | Kim and Chung, 2009 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-54 | HP-5 MS | HP-101 | HP-101 | 5 % Phenyl methyl siloxane |
Column length (m) | 30. | 30. | 25. | 25. | 30. |
Carrier gas | Helium | Helium | Helium | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.20 | 0.20 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 1. |
Tstart (C) | 0. | 70. | 70. | 70. | 40. |
Tend (C) | 200. | 290. | 200. | 200. | 250. |
Heat rate (K/min) | 6. | 5. | 3. | 3. | 7. |
Initial hold (min) | 2. | 2. | 2. | 10. | |
Final hold (min) | 10. | 5. | |||
I | 875. | 832. | 890. | 890. | 839. |
Reference | Laselan, Buettner, et al., 2009 | Radulovic, Blagojevic, et al., 2009 | Blazevic and Mastelic, 2008 | Blazevic and Mastelic, 2008 | Ramirez R. and Cava R., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | 5 % Phenyl methyl siloxane | DB-5 | SPB-5 | BPX5 | HP-5 |
Column length (m) | 30. | 25. | 30. | 25. | 60. |
Carrier gas | He | He | Helium | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.20 | 0.32 |
Phase thickness (μm) | 1. | 0.25 | 0.25 | 0.13 | 0.25 |
Tstart (C) | 40. | 40. | 60. | 50. | 30. |
Tend (C) | 250. | 230. | 250. | 230. | 260. |
Heat rate (K/min) | 7. | 6. | 4. | 3. | 2. |
Initial hold (min) | 10. | 1. | 2. | 2. | 2. |
Final hold (min) | 5. | 20. | 28. | ||
I | 839. | 858. | 841. | 842. | 898.3 |
Reference | Ramirez R. and Cava R., 2007 | Zeller and Rychlik, 2007 | Pino, Marquez, et al., 2006 | Boustie, Rapior, et al., 2005 | Leffingwell and Alford, 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | MDN-5 | MDN-5 | SPB-5 | DB-1 | SE-54 |
Column length (m) | 60. | 60. | 30. | 50. | 30. |
Carrier gas | He | He | He | N2 | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.053 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 1.5 |
Tstart (C) | 40. | 40. | 60. | 90. | 100. |
Tend (C) | 270. | 270. | 250. | 240. | 250. |
Heat rate (K/min) | 4. | 4. | 4. | 4. | 5. |
Initial hold (min) | 4. | 4. | 2. | ||
Final hold (min) | 5. | 5. | 20. | ||
I | 888. | 855. | 826. | 818. | 820. |
Reference | van Loon, Linssen, et al., 2005 | van Loon, Linssen, et al., 2005 | Pino, Marbot, et al., 2005 | Velasco-Negueruela, Pérez-Alonso, et al., 2005 | Kilic, Hafizoglu, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SPB-5 | DB-1 | DB-5MS | RSL-200 | DB-5 |
Column length (m) | 60. | 50. | 30. | 30. | 30. |
Carrier gas | Helium | N2 | He | H2 | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.53 | 0.32 | 0.32 |
Phase thickness (μm) | 1.0 | 0.25 | 1.5 | 0.25 | 0.25 |
Tstart (C) | 30. | 95. | 40. | 40. | 40. |
Tend (C) | 230. | 240. | 225. | 280. | 230. |
Heat rate (K/min) | 3. | 4. | 6. | 6. | 6. |
Initial hold (min) | 5. | 5. | 2. | ||
Final hold (min) | 30. | 5. | 5. | ||
I | 839. | 818. | 837. | 836. | 844. |
Reference | Sebastian, Viallon-Fernandez, et al., 2003 | Velasco-Negueruela, Pérez-Alonso, et al., 2002 | Cadwallader and Heo, 2001 | Ngassoum, Jirovetz, et al., 2001 | Czerny and Grosch, 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | DB-5 | DB-5 | SPB-5 | Optima 1 |
Column length (m) | 60. | 30. | 30. | 50. | 25. |
Carrier gas | He | H2 | H2 | He | Helium |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.20 |
Phase thickness (μm) | 1. | 0.5 | 0.5 | 0.25 | 0.25 |
Tstart (C) | 40. | 60. | 60. | 60. | 50. |
Tend (C) | 240. | 245. | 245. | 240. | 200. |
Heat rate (K/min) | 3. | 3. | 3. | 3. | 3. |
Initial hold (min) | 3. | 3. | |||
Final hold (min) | 20. | 20. | 20. | ||
I | 848. | 868. | 868. | 830. | 861. |
Reference | García, Martín, et al., 2000 | Kotseridis and Baumes, 2000 | Kotseridis and Baumes, 2000 | Doneanu and Anitescu, 1998 | Fons, Rapior, et al., 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-1 | DB-5 | DB-5 | DB-1 | DB-1 |
Column length (m) | 25. | 60. | 60. | 30. | 60. |
Carrier gas | He | ||||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 1. | 1. | 0.5 | ||
Tstart (C) | 35. | 40. | 40. | 35. | 50. |
Tend (C) | 250. | 200. | 200. | 200. | 230. |
Heat rate (K/min) | 4. | 3. | 3. | 10. | 4. |
Initial hold (min) | 5. | 5. | 1. | ||
Final hold (min) | 2. | 2. | 10. | ||
I | 846. | 843. | 853. | 813. | 842. |
Reference | Ong, Acree, et al., 1998 | Kondjoyan, Viallon, et al., 1997 | Kondjoyan, Viallon, et al., 1997 | Robacker and Bartelt, 1997 | Binder, Benson, et al., 1990 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary |
---|---|---|---|
Active phase | DB-1 | DB5-30W | DB-1 |
Column length (m) | 60. | 30. | 50. |
Carrier gas | He | ||
Substrate | |||
Column diameter (mm) | 0.32 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | ||
Tstart (C) | 50. | 60. | 0. |
Tend (C) | 230. | 300. | 250. |
Heat rate (K/min) | 4. | 5. | 3. |
Initial hold (min) | |||
Final hold (min) | 10. | ||
I | 829. | 863. | 896. |
Reference | Binder, Turner, et al., 1990 | Schwab and Schreier, 1988 | Habu, Flath, et al., 1985 |
Comment | 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.
Leffingwell and Alford, 2011
Leffingwell, J.; Alford, E.D.,
Volatile constituents of the giant pufball mushroom (Calvatia gigantea),
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Volatile compounds in noni (Morinda citrifolia L.) at two ripening stages,
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Comparative study of the leaf volatiles of Arctostaphylos uva-ursi (L.) Spreng. and Vaccinium vitis-idaea L. (Ericaceae),
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Kim and Chung, 2009
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GC-MS analysis of the volatile components in dried boxthorn (Lycium chimensis) Fruit,
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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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Radulovic, N.S.; Blagojevic, P.D.; Palic, R.M.; Zlatkovic, B.K.; Stevanovic, B.M.,
Volatiles from vegetative organs of the paleoendemic resurrection plants Ramonda serbica Panc. and Ramonda nathaliae Panc. at Petrov,
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Blazevic and Mastelic, 2008
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Free and bounded volatiles of rocket (Eruca sativa Mill.),
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Ramirez R. and Cava R., 2007
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Volatile profiles of dry-cured meat products from three different Iberian x Duroc genotypes,
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Zeller and Rychlik, 2007
Zeller, A.; Rychlik, M.,
Impact of estragole and other odorants on the flavour of anise and tarragon,
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Pino, Marquez, et al., 2006
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Volatile constituents from tea of roselle (Hibiscus sabdariffa L.),
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Boustie, Rapior, et al., 2005
Boustie, J.; Rapior, S.; Fortin, H.; Tomas, S.; Bessiere, J.-M.,
Chemotaxonomic interest of volatile components in Lepista inversa and Lepista flaccida distinctions,
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Leffingwell and Alford, 2005
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Volatile constituents of Perique tobacco,
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van Loon, Linssen, et al., 2005
van Loon, W.A.M.; Linssen, J.P.H.; Legger, A.; Posthumus, M.A.; Voragen, A.G.J.,
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Pino, Marbot, et al., 2005
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of genipap (Genipa americana L.) fruit from Cuba,
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Velasco-Negueruela, Pérez-Alonso, et al., 2005
Velasco-Negueruela, A.; Pérez-Alonso, M.J.; Pérez de Paz, P.L.; Palá-Paúl, J.; Sanz, J.,
Analysis by gas chromatography-mass spectrometry of the essential oils from the aerial parts of Pimpinella anagodendron Bolle and Pimpinella rupicola Svent., two endemic species to the Canary Islands, Spain,
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Kilic, Hafizoglu, et al., 2004
Kilic, A.; Hafizoglu, H.; Kollmannsberger, H.; Nitz, S.,
Volatile constituents and key odorants in leaves, buds, flowers, and fruits of Laurus nobilis L.,
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Sebastian, Viallon-Fernandez, et al., 2003
Sebastian, I.; Viallon-Fernandez, C.; Berge, P.; Berdague, J.-L.,
Analysis of the volatile fraction of lamb fat tissue: influence of the type of feeding,
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Velasco-Negueruela, Pérez-Alonso, et al., 2002
Velasco-Negueruela, A.; Pérez-Alonso, M.J.; de Paz, P.L.P.; Vallejo, C.G.; Palá-Paúl, J.; Iñigo, A.,
Chemical composition of the essential oils from the roots, fruits, leaves and stems of Pimpinella cumbrae link growing in the Canary Islands (Spain),
Flavour Fragr. J., 2002, 17, 6, 468-471, https://doi.org/10.1002/ffj.1131
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Cadwallader and Heo, 2001
Cadwallader, K.R.; Heo, J.,
Aroma of roasted sesame oil: characterization by direct thermal desorption-gas chromatography-olfactometry and sample dilution analysis,
Am. Chem. Soc. Symp. Ser., 2001, 782, 187-202. [all data]
Ngassoum, Jirovetz, et al., 2001
Ngassoum, M.B.; Jirovetz, L.; Buchbauer, G.,
SPME/GC/MS analysis of headspace aroma compounds of the Cameroonian fruit Tetrapleura tetraptera (Thonn.) Taub.,
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Czerny and Grosch, 2000
Czerny, M.; Grosch, W.,
Potent odorants of raw Arabica coffee. Their changes during roasting,
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García, Martín, et al., 2000
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Microbial populations and volatile compounds in the 'bone taint' spoilage of dry cured ham,
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Kotseridis and Baumes, 2000
Kotseridis, Y.; Baumes, R.,
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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Doneanu and Anitescu, 1998
Doneanu, C.; Anitescu, G.,
Supercritical carbon dioxide extraction of Angelica archangelica L. root oil,
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Fons, Rapior, et al., 1998
Fons, F.; Rapior, S.; Gargadennec, A.; Andary, C.; Bessiere, J.-M.,
Volatile components of Plantago lanceolata (Plantaginaceae),
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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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Kondjoyan, Viallon, et al., 1997
Kondjoyan, N.; Viallon, C.; Berdagué, J.L.; Daridan, D.; Simon, M.-N.; Legault, C.,
Analyse comparative de la fraction volatile de jambons secs de porcs Gascon et Large-White x Landrace Français,
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Robacker and Bartelt, 1997
Robacker, D.C.; Bartelt, R.J.,
Chemicals attractive to Mexican fruit fly from Klebsiella pneumoniae and Citrobacter freundii cultures sampled by solid-phase microextraction MICROEXTRACTION,
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Binder, Benson, et al., 1990
Binder, R.G.; Benson, M.E.; Flath, R.A.,
Volatile Components of Safflower,
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Binder, Turner, et al., 1990
Binder, R.G.; Turner, C.E.; Flath, R.A.,
Comparison of yellow starthistle volatiles from different plant parts,
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Schwab and Schreier, 1988
Schwab, W.; Schreier, P.,
Simultaneous enzyme catalysis extraction: A versatile technique for the study of flavor precursors,
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Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F.,
Volatile components of Rooibos tea (Aspalathus linearis),
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. [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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