1-Butanol, 3-methyl-
- Formula: C5H12O
- Molecular weight: 88.1482
- IUPAC Standard InChIKey: PHTQWCKDNZKARW-UHFFFAOYSA-N
- CAS Registry Number: 123-51-3
- 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; Fermentation amyl alcohol; Fusel Oil; Isoamyl alcohol; Isoamylol; Isobutyl carbinol; Isopentanol; 2-Methyl-4-butanol; 3-Methyl-1-butanol; 3-Methylbutanol; Alcool amilico; Alcool isoamylique; Amylowy alkohol; iso-amylalkohol; 3-Methylbutan-1-ol; 3-Metil-butanolo; Isoamyl alcohol, primary; Butanol, 3-methyl-; Butan-1-ol, 3-methyl; i-Amyl alcohol; Isopentan-1-ol; Methyl-3-butan-1-ol; NSC 1029; UN 1105; 3-methylbutanoI; Isoamyl alcohol (3-methyl butanol)
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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 | Supelcowax-10 | Supelcowax-10 | Supelcowax-10 | Supelcowax-10 | Supelcowax-10 |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | 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 | 0.25 | 0.25 |
Program | 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 220C(1min) | 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min) | 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min) | 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min) | 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min) |
I | 1221. | 1215. | 1222. | 1221. | 1221. |
Reference | Bianchi, Cantoni, et al., 2007 | Bianchi, Careri, et al., 2007 | Bianchi, Careri, et al., 2007 | Bianchi, Careri, et al., 2007 | Bianchi, Careri, 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 | DB-Wax | DB-Wax | DB-Wax | SOLGel-Wax |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | H2 | He | H2 | H2 | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.32 | 0.25 |
Phase thickness (μm) | 0.5 | 0.5 | 0.5 | 0.5 | 0.25 |
Program | 40C(5min) => 4C/min => 100C6C/min => 136C => 3C/min => 220C (10min) | 40C => 5C/min => 60C(30min) => 5C/min => 240C | 60C(3min) => 2C/min => 220C => 3C/min => 245C (20min) | 60C(3min) => 2C/min => 220C => 3C/min => 245C(20min) | 35C(5min) => 3C/min => 150C => 5C/min => 250C (10min) |
I | 1224. | 1225. | 1210. | 1210. | 1182. |
Reference | Escudero, Campo, et al., 2007 | Mehinagic, Royer, et al., 2006 | Selli, Canbas, et al., 2006 | Selli, Canbas, et al., 2006, 2 | Aubert, Baumann, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | FFAP | Supelcowax-10 | CP-Wax 52CB | Stabilwax |
Column length (m) | 30. | 30. | 30. | 50. | 30. |
Carrier gas | H2 | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 0.5 | 0.25 | 0.25 | 0.2 | 1. |
Program | 40C(5min) => 4C/min => 100C => 6C/min => 200C | 35C(2min) => 40C/min => 60C(2min) => 6C/min => 180C => 20C/min => 230C(10min) | 35C(8min) => 3C/min => 134C => 20C/min => 250C(3.2min) | 33C(1.5min) => 1.5C/min => 60C(4min) => 2C/min => 100C => 8C/min => 220C(15min) | 40C(2min) => 5C/min => 100C => 4C/min => 230C (10min) |
I | 1225. | 1204. | 1206. | 1191. | 1218. |
Reference | Campo, Ferreira, et al., 2005 | Fritsch and Schieberle, 2005 | Howard, Mike, et al., 2005 | Kaack, Christensen, et al., 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 | DB-Wax | CP-Wax 52CB | Carbowax 20M |
Column length (m) | 30. | 60. | 30. | 60. | 25. |
Carrier gas | He | He | H2 | He | H2 |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.25 | 0.32 |
Phase thickness (μm) | 1. | 0.25 | 0.5 | 0.25 | 0.25 |
Program | 40C(2min) => 5C/min => 100C => 4C/min => 230C (10min) | 35C(0.7min) => 20C/min => 70C => 4C/min => 240C | 60C(3min) => 2C/min => 220C => 3C/min => 245C (20min) | 40C => 5C/min => 60C => 2.5C/min => 155C | 40C (8min) => 3C/min => 180C => 20C/min => 230C |
I | 1237. | 1193. | 1210. | 1198. | 1221. |
Reference | Wang, Finn, et al., 2005 | Ferrari, Lablanquie, et al., 2004 | Selli, Cabaroglu, et al., 2004 | Alasalvar, Shahidi, et al., 2003 | 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 | DB-FFAP | DB-Wax | DB-Wax | Supelcowax-10 | Supelcowax-10 |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.5 | 0.5 | 0.3 | 0.3 |
Program | 35C(2min) => 6C/min => 180C => 10C/min => 240C (10min) | 40C(2min) => 2C/min => 100C => 10C/min => 230C (5min) | 50C => 6C/min => 70C => 4C/min => 150C => 10C/min => 250C | 60C(8min) => 8C/min => 170C => 13C/min => 240C(20min) | 60C(8min) => 8C/min => 170C => 13C/min => 240C(20min) |
I | 1204. | 1221. | 1250. | 1211. | 1211. |
Reference | Huynh-Ba, Matthey-Doret, et al., 2003 | Klesk and Qian, 2003 | Pennarun, Prost, et al., 2003 | da Porto, Pizzale, et al., 2003 | da Porto, Pizzale, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | FFAP | DB-Wax | FFAP | FFAP | DB-Wax |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | He | H2 | H2 | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.5 | 0.25 | 0.25 | 0.25 |
Program | 35C (2min) => 60C/min => 50C (2min) => 6C/min => 240C (10min) | 60C (3min) => 2C/min => 220C => 3C/min => 245C (20min) | 50C (2min) => 6C/min => 180C => 10C/min => 240C(10min) | 50C (2min) => 6C/min => 180C => 10C/min => 240C(10min) | 60C (3min) => 2C/min => 220C => 5C/min => 250C (15min) |
I | 1200. | 1209. | 1203. | 1201. | 1213. |
Reference | Kirchhoff and Schieberle, 2002 | Nurgel, Erten, et al., 2002 | Rhlid, Fleury, et al., 2002 | Rhlid, Fleury, et al., 2002 | Boulanger and Crouzet, 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | FFAP | Innowax | DB-Wax |
Column length (m) | 30. | 30. | 30. | 60. | 30. |
Carrier gas | H2 | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.22 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | 60C (3min) => 2C/min => 220C => 5C/min => 250C (15min) | 20C(30s) => fast => 60C => 4C/min => 220C (20min) | 40C(2min) => 40C/min => 60C(2min) => 6C/min => 240C(10min) | 35C (1min) => 3C/min => 170C => 4C/min => 200C (20min) | 30C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min) |
I | 1212. | 1200. | 1200. | 1214. | 1237. |
Reference | Boulanger and Crouzet, 2001 | Cantergiani, Brevard, et al., 2001 | Kirchhoff and Schieberle, 2001 | Larráyoz, Addis, et al., 2001 | Radovic, Careri, et al., 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | FFAP | DB-Wax | Supelcowax-10 |
Column length (m) | 30. | 30. | 30. | 50. | 60. |
Carrier gas | H2 | H2 | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Program | 60 0C (3 min) 2 K/min -> 220 0C 5 K/min -> 250 0C (15 min) | 60C(3min) => 2C/min => 220C => 5C/min => 250C (15min) | 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C => 10C/min => 230C (10min) | 50C => 2.5C/min => 150C => 1.5C/min => 210C | 20C(0.5min) => 60C => 4C/min => 250C |
I | 1210. | 1215. | 1211. | 1229.6 | 1199. |
Reference | Boulanger and Crouzet, 2000 | Boulanger and Crouzet, 2000, 2 | Buettner and Schieberle, 1999 | Yang, Chyau, et al., 1998 | Sing, Smadja, et al., 1992 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary |
---|---|---|
Active phase | FFAP | Carbowax 20M |
Column length (m) | 50. | 150. |
Carrier gas | He | |
Substrate | ||
Column diameter (mm) | 0.25 | 0.75 |
Phase thickness (μm) | 0.25 | |
Program | 20C (5min) => 2C/min => 70C => 4C/min => 210C | not specified |
I | 1197. | 1210. |
Reference | Yasuhara, 1987 | Whitfield, Shea, et al., 1981 |
Comment | 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.
Bianchi, Cantoni, et al., 2007
Bianchi, F.; Cantoni, C.; Careri, M.; Chiesa, L.; Musci, M.; Pinna, A.,
Characterization of the aromatic profile for the authentication and differentiation of typical Italian dry-sausages,
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Bianchi, Careri, et al., 2007
Bianchi, F.; Careri, M.; Mangia, A.; Musci, M.,
Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness,
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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,
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Mehinagic, Royer, et al., 2006
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Characterization of Odor-Active Volatiles in Apples: Influence of Cultivars and Maturity Stage,
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Selli, Canbas, et al., 2006
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Aroma components of cv. Muscat of Bornova wines and influence of skin contact treatment,
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Selli, Canbas, et al., 2006, 2
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Optimization of the Analysis of Flavor Volatile Compounds by Liquid-Liquid Microextraction (LLME). Application to the Aroma Analysis of Melons, Peaches, Grapes, Strawberries, and Tomatoes,
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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,
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Fritsch and Schieberle, 2005
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Identification based on quantitative measurements and aroma recombination of the character impact odorants in a Bavarian Pilsner-type beer,
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Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation,
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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,
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Alasalvar, Shahidi, et al., 2003
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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,
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Huynh-Ba, Matthey-Doret, et al., 2003
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Klesk and Qian, 2003
Klesk, K.; Qian, M.,
Preliminary aroma comparison of Marion (Rubus spp. hyb) and Evergreen (R. laciniatus L.) blackberries by dynamic headspace/OSME technique,
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Pennarun, Prost, et al., 2003
Pennarun, A.-L.; Prost, C.; Haure, J.; Demaimay, M.,
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da Porto, Pizzale, et al., 2003
da Porto, C.; Pizzale, L.; Bravin, M.; Conte, L.S.,
Analyses of orange spirit flavour by direct-injection gas chromatography-mass spectrometry and headspace solid-phase microextraction/GC-MC,
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Kirchhoff and Schieberle, 2002
Kirchhoff, E.; Schieberle, P.,
Quantitation of odor-active compounds in rye flour and rye sourdough using stable isotope dilution assays,
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Nurgel, Erten, et al., 2002
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Rhlid, Fleury, et al., 2002
Rhlid, R.B.; Fleury, Y.; Blank, I.; Fay, L.B.; Welti, D.H.; Vera, F.A.; Juillerat, M.A.,
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Boulanger and Crouzet, 2001
Boulanger, R.; Crouzet, J.,
Identification of the aroma components of acerola (Malphigia glabra L.): free and bound flavor compounds,
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Cantergiani, Brevard, et al., 2001
Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amadò, R.; Yeretzian, C.,
Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect,
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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,
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Larráyoz, Addis, et al., 2001
Larráyoz, P.; Addis, M.; Gauch, R.; Bosset, J.O.,
Comparison of dynamic headspace and simultaneous distillation extraction techniques used for the analysis of the volatile components in three European PDO ewes milk cheeses,
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Radovic, Careri, et al., 2001
Radovic, B.S.; Careri, M.; Mangia, A.; Musci, M.; Gerboles, M.; Anklam, E.,
Analytical, nutritional, and clinical methods section. Contribution of dynamic headspace GC-MS analysis of aroma compounds to authenticity testing of honey,
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Boulanger and Crouzet, 2000
Boulanger, R.; Crouzet, J.,
Free and bound flavour components of Amazonian fruits: 2. cupuacu volatile compounds,
Flavour Fragr. J., 2000, 15, 4, 251-257, https://doi.org/10.1002/1099-1026(200007/08)15:4<251::AID-FFJ905>3.0.CO;2-2
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Boulanger and Crouzet, 2000, 2
Boulanger, R.; Crouzet, J.,
Free and bound flavour components of Amazonian fruits: 3-glycosidically bound components of cupuacu,
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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),
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Yang, Chyau, et al., 1998
Yang, M.-S.; Chyau, C.-C.; Horng, D.-T.; Yang, J.-S.,
Effects of Irradiation and Drying on Volatile Components of Fresh Shiitake edodes (Lentinus Sing),
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Sing, Smadja, et al., 1992
Sing, A.S.C.; Smadja, J.; Brevard, H.; Maignial, L.; Chaintreau, A.; Marion, J.-P.,
Volatile constituents of faham (Jumellea fragrans (Thou.) Schltr.),
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Yasuhara, 1987
Yasuhara, A.,
Identification of Volatile Compounds in Poultry Manure by Gas Chromatography-Mass Spectrometry,
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Whitfield, Shea, et al., 1981
Whitfield, F.B.; Shea, S.R.; Gillen, K.J.; Shaw, K.J.,
Volatile components from the roots of Acacia pulchella R.Br. and their effect on Phytophthora cinnamomi rands,
Aust. J. Bot., 1981, 29, 2, 195-208, https://doi.org/10.1071/BT9810195
. [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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