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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Van Den Dool and Kratz RI, 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 | DB-Wax | FFAP | DB-Wax | FFAP | Stabilwax |
Column length (m) | 30. | 25. | 30. | 30. | 30. |
Carrier gas | H2 | He | H2 | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.5 | 0.2 | 0.5 | 0.25 | 1. |
Program | 40C(5min) => 4C/min => 100C6C/min => 136C => 3C/min => 220C (10min) | 40C(1min) => 40C/min => 60C(1min) => 6C/min => 180C => 15C/min => 240C | 40C(5min) => 4C/min => 100C => 6C/min => 200C | 35C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 20C/min => 230C(10min) | 40C(2min) => 5C/min => 100C => 4C/min => 230C (10min) |
I | 1682. | 1660. | 1683. | 1671. | 1700. |
Reference | Escudero, Campo, et al., 2007 | Frauendorfer and Schieberle, 2006 | Campo, Ferreira, et al., 2005 | Fritsch and Schieberle, 2005 | Wang, Finn, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Stabilwax | DB-Wax | Stabilwax | DB-Wax | Carbowax 20M |
Column length (m) | 30. | 60. | 30. | 30. | 25. |
Carrier gas | He | He | He | H2 | H2 |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 1. | 0.25 | 1. | 0.5 | 0.25 |
Program | 40C(2min) => 5C/min => 100C => 4C/min => 230C (10min) | 35C(0.7min) => 20C/min => 70C => 4C/min => 240C | 40C (2min) => 5C/min => 100C => 4C/min => 230C (10min) | 60C(3min) => 2C/min => 220C => 3C/min => 245C (20min) | 40C (8min) => 3C/min => 180C => 20C/min => 230C |
I | 1706. | 1662. | 1703. | 1686. | 1705. |
Reference | Wang, Finn, et al., 2005 | Ferrari, Lablanquie, et al., 2004 | Klesk, Qian, et al., 2004 | Selli, Cabaroglu, et al., 2004 | Boido, Lloret, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Stabilwax | FFAP | FFAP | FFAP | FFAP |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 1. | 0.25 | 0.25 | 0.25 | 0.25 |
Program | 40C(2min) => 5C/min => 100C => 4C/min => 230C(10min) | 40C(1min) => 40C/min => 50C(2min) => 6C/min => 240C | 35C (2min) => 60C/min => 50C (2min) => 6C/min => 240C (10min) | 35C (2min) => 60C/min => 50C (2min) => 6C/min => 240C (10min) | 40C(2min) => 40C/min => 60C(2min) => 6C/min => 240C(10min) |
I | 1693. | 1660. | 1659. | 1659. | 1659. |
Reference | Klesk and Qian, 2003 | Jezussek, Juliano, et al., 2002 | Kirchhoff and Schieberle, 2002 | Kirchhoff and Schieberle, 2002 | Kirchhoff and Schieberle, 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-FFAP | FFAP | FFAP | FFAP | FFAP |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | 35C(2min) => 40C/min => 60C (2min) => 5C/min => 240C | 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C (5min) => 10C/min => 230C (5min) | 35C(2min) => 40C/min => 60C => 6C/min => 180C 20C/min => 240C(10min) | 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 230C (10min) | 35C (2min) => 40C/min => 60C => 4C/min => 230C (10min) |
I | 1662. | 1653. | 1676. | 1660. | 1655. |
Reference | Rychlik and Bosset, 2001 | Tairu, Hofmann, et al., 2000 | Zimmermann and Schieberle, 2000 | Buettner and Schieberle, 1999 | Derail, Hofmann, et al., 1999 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | FFAP | FFAP | FFAP | FFAP | FFAP |
Column length (m) | 30. | 30. | 25. | 30. | 30. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 0.25 | 0.25 |
Program | 35C (2min) => 40C/min => 60C => 4C/min => 230C (10min) | 40C(1min) => 40C/min => 60C => 6C/min => 230C | 35C (2min) => 40C/min => 60C => 6C/min => 230C (10min) | 35C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 10C/min => 230C(10 min) | 40C (2min) => 40C/min => 60C (2min) => 240C (10min) |
I | 1638. | 1645. | 1666. | 1660. | 1651. |
Reference | Derail, Hofmann, et al., 1999 | Jagella and Grosch, 1999 | Fickert and Schieberle, 1998 | Hinterholzer, Lemos, et al., 1998 | Münch, Hofmann, et al., 1997 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, 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.
Escudero, Campo, et al., 2007
Escudero, A.; Campo, E.; Fariña, L.; Cacho, J.; Ferreira, V.,
Analytical Characterization of the Aroma of Five Premium Red Wines. Insights into the Role of Odor Families and the Concept of Fruitiness of Wines,
J. Agric. Food Chem., 2007, 55, 11, 4501-4510, https://doi.org/10.1021/jf0636418
. [all data]
Frauendorfer and Schieberle, 2006
Frauendorfer, F.; Schieberle, P.,
Identification of the key aroma compounds in Cocoa powder based on molecular sensoly correlations,
J. Agr. Food Chem., 2006, 54, 15, 5521-5529, https://doi.org/10.1021/jf060728k
. [all data]
Campo, Ferreira, et al., 2005
Campo, E.; Ferreira, V.; Escudero, A.; Cacho, J.,
Prediction of the wine sensory properties related to grape variety from dynamic-headspace gas chromatography-olfactometry data,
J. Agric. Food Chem., 2005, 53, 14, 5682-5690, https://doi.org/10.1021/jf047870a
. [all data]
Fritsch and Schieberle, 2005
Fritsch, H.T.; Schieberle, P.,
Identification based on quantitative measurements and aroma recombination of the character impact odorants in a Bavarian Pilsner-type beer,
J. Agric. Food Chem., 2005, 53, 19, 7544-7551, https://doi.org/10.1021/jf051167k
. [all data]
Wang, Finn, et al., 2005
Wang, Y.; Finn, C.; Qian, M.C.,
Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis,
J. Agric. Food Chem., 2005, 53, 9, 3563-3571, https://doi.org/10.1021/jf048102m
. [all data]
Ferrari, Lablanquie, et al., 2004
Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E.,
Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation,
J. Agric. Food Chem., 2004, 52, 18, 5670-5676, https://doi.org/10.1021/jf049512d
. [all data]
Klesk, Qian, et al., 2004
Klesk, K.; Qian, M.; Martin, R.R.,
Aroma extract dilution analysis of cv. meeker (Rubus idaeus L.) red raspberries from Oregon and Washington,
J. Agric. Food Chem., 2004, 52, 16, 5155-5161, https://doi.org/10.1021/jf0498721
. [all data]
Selli, Cabaroglu, et al., 2004
Selli, S.; Cabaroglu, T.; Canbas, A.; Erten, H.; Nurgel, C.; Lepoutre, J.P.; Gunata, Z.,
Volatile composition of red wine from cv. Kalecik Karasi grown in central Anatolia,
Food Chem., 2004, 85, 2, 207-213, https://doi.org/10.1016/j.foodchem.2003.06.008
. [all data]
Boido, Lloret, et al., 2003
Boido, E.; Lloret, A.; Medina, K.; Fariña, L.; Carrau, f.; Versini, G.; Dellacassa, E.,
Aroma composition of Vitis vinifera Cv. Tannat: the typical red wine from Uruguay,
J. Agric. Food Chem., 2003, 51, 18, 5408-5413, https://doi.org/10.1021/jf030087i
. [all data]
Klesk and Qian, 2003
Klesk, K.; Qian, M.,
Aroma extract dilution analysis of Cv. Marion (Rubus spp. hyb) and Cv. Evergreen (R. Iaciniatus L.) blackberries,
J. Agric. Food Chem., 2003, 51, 11, 3436-3441, https://doi.org/10.1021/jf0262209
. [all data]
Jezussek, Juliano, et al., 2002
Jezussek, M.; Juliano, B.O.; Schieberle, P.,
Comparison of key aroma compounds in cooked brown rice varieties based on aroma extract dilution analysis,
J. Agric. Food Chem., 2002, 50, 5, 1101-1105, https://doi.org/10.1021/jf0108720
. [all data]
Kirchhoff and Schieberle, 2002
Kirchhoff, E.; Schieberle, P.,
Quantitation of odor-active compounds in rye flour and rye sourdough using stable isotope dilution assays,
J. Agric. Food Chem., 2002, 50, 19, 5378-5385, https://doi.org/10.1021/jf020236h
. [all data]
Kirchhoff and Schieberle, 2001
Kirchhoff, E.; Schieberle, P.,
Determination of key aroma compounds in the crumb of a three-stage sourdough rye bread by stable isotope dilution assays and sensory studies,
J. Agric. Food Chem., 2001, 49, 9, 4304-4311, https://doi.org/10.1021/jf010376b
. [all data]
Rychlik and Bosset, 2001
Rychlik, M.; Bosset, J.O.,
Flavour and off-flavour compoundsof SwissGruy ere cheese. Evaluation of potent odorants,
Int. Dairy J., 2001, 11, 11-12, 895-901, https://doi.org/10.1016/S0958-6946(01)00108-X
. [all data]
Tairu, Hofmann, et al., 2000
Tairu, A.O.; Hofmann, T.; Schieberle, P.,
Studies on the key odorants formed by roasting of wild mango seeds (Irvingia gabonensis),
J. Agric. Food Chem., 2000, 48, 6, 2391-2394, https://doi.org/10.1021/jf990765u
. [all data]
Zimmermann and Schieberle, 2000
Zimmermann, M.; Schieberle, P.,
Important odorants of sweet bell pepper powder (Capsicum annuum cv. annuum): differences between samples of Hungarian and Morrocan origin,
Eur. Food Res. Technol., 2000, 211, 3, 175-180, https://doi.org/10.1007/s002170050019
. [all data]
Buettner and Schieberle, 1999
Buettner, A.; Schieberle, P.,
Characterization of the most odor-active volatiles in fresh, hand squeezed juice of grapefruit (Citrus paradise Macfayden),
J. Agric. Food Chem., 1999, 47, 12, 5189-5193, https://doi.org/10.1021/jf990071l
. [all data]
Derail, Hofmann, et al., 1999
Derail, C.; Hofmann, T.; Schieberle, P.,
Differences in key odorants of handmade juice of yellow-flesh peaches (Prunus persica L.) induced by the workup procedure,
J. Agric. Food Chem., 1999, 47, 11, 4742-4745, https://doi.org/10.1021/jf990459g
. [all data]
Jagella and Grosch, 1999
Jagella, T.; Grosch, W.,
Flavour and off-flavour compounds of black and white pepper ( Piper nigrum L.) I. Evaluation of potent odorants of black pepper by dilution and concentration techniques,
Eur. Food Res. Technol., 1999, 209, 1, 16-21, https://doi.org/10.1007/s002170050449
. [all data]
Fickert and Schieberle, 1998
Fickert, B.; Schieberle, P.,
Identification of the key odorants in barley malt (caramalt) using GC/MS techniques and odour dilution analyses,
Nahrung, 1998, 42, 6, 371-375, https://doi.org/10.1002/(SICI)1521-3803(199812)42:06<371::AID-FOOD371>3.0.CO;2-V
. [all data]
Hinterholzer, Lemos, et al., 1998
Hinterholzer, A.; Lemos, T.; Schieberle, P.,
Identification of the key odorants in raw French beans and changes during cooking,
Z. Lebensm. Unters. Forsch. A, 1998, 207, 3, 219-222, https://doi.org/10.1007/s002170050322
. [all data]
Münch, Hofmann, et al., 1997
Münch, P.; Hofmann, T.; Schieberle, P.,
Comparison of key odorants generated by thermal treatment of commercial and self-prepared yeast extracts: influence of the amino acid composition on odorant formation,
J. Agric. Food Chem., 1997, 45, 4, 1338-1344, https://doi.org/10.1021/jf960658p
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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