1-Pentanol, 4-methyl-

• Formula: C₆H₁₄O
• Molecular weight: 102.1748
• IUPAC Standard InChI: InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3 Copy

  
• IUPAC Standard InChIKey: PCWGTDULNUVNBN-UHFFFAOYSA-N Copy
• CAS Registry Number: 626-89-1
• 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: Isohexyl alcohol; Isohexanol; 2-Methyl-5-pentanol; 4-Methyl-1-pentanol; 4-Methylpentan-1-ol; 4-Methylpentanol; Pentanol, 4-methyl-
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• Information on this page:
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Phase change data
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • IR Spectrum
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Mass spectrum (electron ionization)

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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

Spectrum

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Additional Data

Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Kovats' RI, non-polar column, temperature ramp

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Kovats' RI, non-polar column, custom temperature program

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Kovats' RI, polar column, isothermal

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Kovats' RI, polar column, custom temperature program

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Van Den Dool and Kratz RI, polar column, temperature ramp

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Van Den Dool and Kratz RI, polar column, custom temperature program

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Normal alkane RI, non-polar column, isothermal

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Normal alkane RI, non-polar column, temperature ramp

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Normal alkane RI, non-polar column, custom temperature program

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Normal alkane RI, polar column, temperature ramp

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Normal alkane RI, polar column, custom temperature program

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References

Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Boneva, 1987
Boneva, S., Gas Chromatographic Retention Indices for C₆ Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 1987, 23, 1, 50-52, https://doi.org/10.1007/BF02310419 . [all data]

Pías and Gascó, 1975
Pías, J.B.; Gascó, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. - Chrom. Data, 1975, d14-d16. [all data]

Mevy, Bessiere, et al., 2006
Mevy, J.-P.; Bessiere, J.-M.; Greff, S.; Zombre, G.; Viano, J., Composition of the volatile oil from the leaves of Ximenia americana L., Biochem. Syst. Ecol., 2006, 34, 7, 549-553, https://doi.org/10.1016/j.bse.2006.01.007 . [all data]

Ohnishi and Shibamoto, 1984
Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 1984, 32, 5, 987-992, https://doi.org/10.1021/jf00125a008 . [all data]

Brander, Kepner, et al., 1980
Brander, C.F.; Kepner, R.E.; Webb, A.D., Identification of Some Volatile Compounds of Wine of Vitis Vinifera Cultivar Pinot Noir, Am. J. Enol. Vitic, 1980, 31, 1, 69-75. [all data]

Kevei and Kozma, 1976
Kevei, E.; Kozma, E., Gaschromatographische Untersuchungsmethoden zur Aromaprüfung in gekochtem Schweinefleisch (M. semimembranosus), Nahrung, 1976, 20, 3, 243-252, https://doi.org/10.1002/food.19760200303 . [all data]

Verzera, Campisi, et al., 2005
Verzera, A.; Campisi, S.; Zappalá, M., SUPELCO. Using SPME-GC-MS to characterize volatile components of honey as indicators of botanical origin, 2005, retrieved from http://www.sigmaaldrich.com/Brands/Supelco_Home/TheReporter.html. [all data]

Ledauphin, Saint-Clair, et al., 2004
Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 2004, 52, 16, 5124-5134, https://doi.org/10.1021/jf040052y . [all data]

Verzera, Campisi, et al., 2001
Verzera, A.; Campisi, S.; Zappalá, M.; Bonaccorsi, I., SPME-GC-MS analysis of honey volatile components for the characterization of different floral origin, Am. Lab. Fairfield Conn., 2001, 33, 15, 18-21. [all data]

Cha, Kim, et al., 1998
Cha, Y.J.; Kim, H.; Cadwallader, K.R., Aroma-active compounds in Kimchi during fermentation, J. Agric. Food Chem., 1998, 46, 5, 1944-1953, https://doi.org/10.1021/jf9706991 . [all data]

Selli, Canbas, et al., 2006
Selli, S.; Canbas, A.; Cabaroglu, T.; Erten, H.; Gunata, Z., Aroma components of cv. Muscat of Bornova wines and influence of skin contact treatment, Food Chem., 2006, 94, 3, 319-326, https://doi.org/10.1016/j.foodchem.2004.11.019 . [all data]

Selli, Canbas, et al., 2006, 2
Selli, S.; Canbas, A.; Cabaroglu, T.; Erten, H.; Lepoutre, J.-P.; Gunata, Z., Effect of skin contact on the free and bound aroma compounds of the white wine of Vitis vinifera L. cv Narince, Food Control, 2006, 17, 1, 75-82, https://doi.org/10.1016/j.foodcont.2004.09.005 . [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]

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]

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, Food Chem., 2001, 72, 4, 511-520, https://doi.org/10.1016/S0308-8146(00)00263-6 . [all data]

Yasuhara, 1987
Yasuhara, A., Identification of Volatile Compounds in Poultry Manure by Gas Chromatography-Mass Spectrometry, J. Chromatogr., 1987, 387, 371-378, https://doi.org/10.1016/S0021-9673(01)94539-X . [all data]

Zhou and Wu, 2007
Zhou, L.; Wu, Q., Model of artificial neural network for quantitative structure-retention relations of saturated alcohols, J. Southwest Univ. (Nat. Sci. Edn.), 2007, 33, 6, 1369-1372. [all data]

Srisajjalerwaja, Apichartsrangkoon, et al., 2012
Srisajjalerwaja, S.; Apichartsrangkoon, A.; Chaikham, P.; Chakrabandhu, Y.; Pathomrungsiyounggul, P.; Leksawasdi, N.; Supraditareporn, W.; Hirun, S., Color, capsaicin and volatile components of baked thai green chili (Capsicum anmuum Linn. var. Jak Ka Pat), J. Agricultural Sci., 2012, 4, 12, 75-84. [all data]

Forero, Quijano, et al., 2008
Forero, M.D.; Quijano, C.E.; Pino, J.A., Volatile compounds of Chile pepper (Capsicum annuum L. var. glabriusculum) at two ripening stages, Flavour Fragr. J., 2008, 24, 1, 25-30, https://doi.org/10.1002/ffj.1913 . [all data]

Tava, Pecetti, et al., 2007
Tava, A.; Pecetti, L.; Ricci, M.; Pagnotta, M.A.; Russi, L., Volatile compounds from leaves and flowers of Bituminaria bituminosa (L.) Stirt. (Fabaceae) from Italy, Flavour Fragr. J., 2007, 22, 5, 363-370, https://doi.org/10.1002/ffj.1806 . [all data]

Shen X., Gao Y., et al., 2006
Shen X.; Gao Y.; Su Q.D., Constituents of the essential oil of Rhizoma polygonati, Flavour Fragr. J., 2006, 21, 3, 556-558, https://doi.org/10.1002/ffj.1666 . [all data]

Tohar, Mohd, et al., 2006
Tohar, N.; Mohd, M.A.; Jantan, I.; Awang, K., A comparative study of the essential oils of the genus Plumeria Linn. from Malaysia, Flavour Fragr. J., 2006, 21, 6, 859-863, https://doi.org/10.1002/ffj.1617 . [all data]

Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [all data]

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, Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006 . [all data]

Rotsatschakul, Visesanguan, et al., 2009
Rotsatschakul, P.; Visesanguan, W.; Smitinont, T.; Chaiseri, S., Changes in volatile compounds during fermentation of nham (Thai fermented sausage), Int. Food Res. J., 2009, 16, 391-414. [all data]

Zhao, Li, et al., 2008
Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 2008, 26, 2, 212-222, https://doi.org/10.1016/S1872-2059(08)60014-0 . [all data]

Bosch-Fuste, Riu-Aumatell, et al., 2007
Bosch-Fuste, J.; Riu-Aumatell, M.; Guadayol, J.M.; Caixach, J.; Lopez-Tamames, E.; Buxaderas, S., Volatile profiles of sparkling wines obtained by three extraction methods and gas chromatography-mass spectrometry (GC-MS) analysis, Food Chem., 2007, 105, 1, 428-435, https://doi.org/10.1016/j.foodchem.2006.12.053 . [all data]

Cajka, Hajslova, et al., 2007
Cajka, T.; Hajslova, J.; Cochran, J.; Holadova, K.; Klimankova, E., Solid phase microextraction - comprehensive two dimensional gas chromatography - time-of-flight mass spectrometry for the analysis of honey volatiles, J. Sep. Sci., 2007, 30, 4, 534-546, https://doi.org/10.1002/jssc.200600413 . [all data]

Chen and Feng, 2007
Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 2007, 24, 10, 1404-1408. [all data]

Feng and Mu, 2007
Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 2007, 24, 2, 161-168. [all data]

Kou, Zhang, et al., 2006
Kou, J.; Zhang, S.; Hu, Y.; Qiao, H.; Li, J., Stidy on the relationships between structures and gas chromatographic retention indices of alcohols, Comput. Appl. Chem. (Chinese), 2006, 23, 7, 651-654. [all data]

Alissandrakis, Kibaris, et al., 2005
Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 2005, 85, 9, 1444-1452, https://doi.org/10.1002/jsfa.2124 . [all data]

Fu and Wang, 2004
Fu, S.-P.; Wang, Y.-Q., Estimation and prediction of gas chromatographic retention indices of alcohols by molecular electronegativity-distance vector, J. Chongqing Univ., 2004, 27, 6, 106-109. [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Junkes, Castanho, et al., 2003
Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2003, 2, 1, 33-49. [all data]

Ansorena, Gimeno, et al., 2001
Ansorena, D.; Gimeno, O.; Astiasarán, I.; Bello, J., Analysis of volatile compounds by GC-MS of a dry fermented sausage: chorizo de Pamplona, Food Res. Int., 2001, 34, 1, 67-75, https://doi.org/10.1016/S0963-9969(00)00133-2 . [all data]

Estrada and Gutierrez, 1999
Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 1999, 858, 2, 187-199, https://doi.org/10.1016/S0021-9673(99)00808-0 . [all data]

Duarte, Dias, et al., 2010
Duarte, W.F.; Dias, D.R.; Oliveira, J.M.; Teixeira, J.A.; de Almeida e Silva, J.B.; Schwan, R.F., Characterization of different fruit wines made from cacao,cupuassu, gabiroba, jaboticaba and umbu, Food Sci. Technol., 2010, 43, 1564-1572. [all data]

Birtic, Ginies, et al., 2009
Birtic, S.; Ginies, C.; Causse, M.; Renard, C.M.G.C.; Page, D., Changes in volatiles and glycosides during fruit maturartion of two contrasted tomato (Solanum lycopersicum) lines, J. Agric. Food Chem., 2009, 57, 2, 591-598, https://doi.org/10.1021/jf8023062 . [all data]

Zhao, Xu, et al., 2009
Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W., Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry, J. Food. Sci., 2009, 74, 2, c90-c99, https://doi.org/10.1111/j.1750-3841.2008.01029.x . [all data]

Dregus and Engel, 2003
Dregus, M.; Engel, K.-H., Volatile constituents of uncooked Rhubarb (Rheum rhabarbarum L.) stalks, J. Agric. Food Chem., 2003, 51, 22, 6530-6536, https://doi.org/10.1021/jf030399l . [all data]

Umano, Nakahara, et al., 1999
Umano, K.; Nakahara, K.; Shoji, A.; Shibamoto, T., Aroma chemicals isolated and identified from leaves of aloe arborescens Mill. Var. natalensis Berger, J. Agric. Food Chem., 1999, 47, 9, 3702-3705, https://doi.org/10.1021/jf990116i . [all data]

Wada and Shibamoto, 1997
Wada, K.; Shibamoto, T., Isolation and identification of volatile compounds from a wine using solid phase extraction, gas chromatography, and gas chromatography/mass spectrometry, J. Agric. Food Chem., 1997, 45, 11, 4362-4366, https://doi.org/10.1021/jf970157j . [all data]

Kawakami and Kobayashi, 1991
Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 1991, 39, 7, 1275-1279, https://doi.org/10.1021/jf00007a016 . [all data]

Loughrin, Hamilton-Kemp, et al., 1990
Loughrin, J.H.; Hamilton-Kemp, T.R.; Andersen, R.A.; Hildebrand, D.F., Headspace compounds from flowers of Nicotiana tabacum and related species, J. Agric. Food Chem., 1990, 38, 2, 455-460, https://doi.org/10.1021/jf00092a027 . [all data]

Prompona, Kandylis, et al., 2012
Prompona, K.-D.; Kandylis, P.; Tsakiris, A.; Kanellaki, M.; Kourkoutas, Y., Application of alternative technologies for elimination of artificial colorings in alcoholic beverages produced by Citrus medica and potential impact on human health, Food Nutrition Sci., 2012, 3, 07, 959-969, https://doi.org/10.4236/fns.2012.37127 . [all data]

Sampaio, Garruti, et al., 2011
Sampaio, K.S.; Garruti, D.S.; Franco, M.R.B.; Janzantti, N.S.; Da Silva, M.A.AP., Aroma volatiles recovered in the water phase of cashew apple (Anacardium occidentale L.) juice during concentration, J. Sci. Food Agric., 2011, 91, 10, 1801-1809, https://doi.org/10.1002/jsfa.4385 . [all data]

Yongsheng, Hua, et al., 2008
Yongsheng, T.; Hua, L.; Hua, W.; Li, Z., Volatile composition of young Cabernet Savignon red wine from Changli Counti (China), J. Food Composition and Analysis, 2008, 21, 8, 689-694, https://doi.org/10.1016/j.jfca.2008.05.007 . [all data]

Tian, Zhang, et al., 2007
Tian, Y.; Zhang, X.; Huang, T.; Zou, K.; Zhou, J., Research advances on the essential oils from leaves of Eucalyptus, Food Fermentation Ind. (Chinese), 2007, 33, 10, 143-147. [all data]

Editorial paper, 2005
Editorial paper, Solid Phase Microextraction (SPME) Application Guide, The Reporter Europe (Supelco), 2005, 16, 5, 12-12. [all data]

Selli, Cabaroglu, et al., 2003
Selli, s.; Cabaroglu, T.; Canbas, A., Flavour components of orange wine made from a Turkish cv. Kozan, Int. J. Food Sci. Technol., 2003, 38, 5, 587-593, https://doi.org/10.1046/j.1365-2621.2003.00691.x . [all data]

López and Dufour, 2001
López, M.G.; Dufour, J.P., Chapter 6. Tequilas: charm analysis of Blanco, Teposado, and Anejo tequilas, Am. Chem. Soc. Symp. Ser., 2001, 782, 62-72. [all data]

Miranda, Nogueira, et al., 2001
Miranda, E.J.F.; Nogueira, R.I.; Pontes, S.M.; Rezende, C.M., Odour-active compounds of banana passa identified by aroma extract dilution analysis, Flavour Fragr. J., 2001, 16, 4, 281-285, https://doi.org/10.1002/ffj.997 . [all data]

Caldentey, Daria Fumi, et al., 1998
Caldentey, P.; Daria Fumi, M.; Mazzoleni, V.; Careri, M., Volatile compounds produced by microorganisms isolated from cork, Flavour Fragr. J., 1998, 13, 3, 185-188, https://doi.org/10.1002/(SICI)1099-1026(199805/06)13:3<185::AID-FFJ723>3.0.CO;2-W . [all data]

Marlatt, Ho, et al., 1992
Marlatt, C.; Ho, C.-T.; Chien, M., Studies of aroma constituents bound as glycosides in tomato, J. Agric. Food Chem., 1992, 40, 2, 249-252, https://doi.org/10.1021/jf00014a016 . [all data]

Notes

Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References

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