3-Hexanol

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

  
• IUPAC Standard InChIKey: ZOCHHNOQQHDWHG-UHFFFAOYSA-N Copy
• CAS Registry Number: 623-37-0
• 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.
• Other names: Hexan-3-ol; C2H5CH(OH)C3H7; Ethylpropylcarbinol; Hexanol-(3)
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• Information on this page:
  • Henry's Law data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Gas phase ion energetics data
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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Henry's Law data

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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: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/d(1/T) ((1/T) - 1/(298.15 K)))
k°_H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(k_H))/d(1/T) = Temperature dependence constant (K)

IR Spectrum

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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

Gas Phase Spectrum

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Additional Data

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, polar column, isothermal

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Kovats' RI, polar column, custom temperature program

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Van Den Dool and Kratz RI, non-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, Henry's Law data, IR Spectrum, 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.

Tudor, 1997
Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 1997, 779, 1-2, 287-297, https://doi.org/10.1016/S0021-9673(97)00453-6 . [all data]

Cha and Lee, 1994
Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 1994, 38, 2, 108-120, retrieved from http://journal.kcsnet.or.kr/publi/dh/dh94n2/108.pdf. [all data]

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]

Bogoslovsky, Anvaer, et al., 1978
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Pías, J.B.; Gascó, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. - Chrom. Data, 1975, d14-d16. [all data]

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Mira, J.M.; Sanchez, L.G., Polarity of the Gas Chromatographic Stationary Phases and Retention Indices of Aliphatic Esters, Ketones and Alcohols, Anal. Chim. Acta., 1970, 50, 2, 315-321, https://doi.org/10.1016/0003-2670(70)80071-X . [all data]

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Takeoka, G.R.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Guentert, M., Volatile Constituents of Apricot (Prunus armeniaca), J. Agric. Food Chem., 1990, 38, 2, 471-477, https://doi.org/10.1021/jf00092a031 . [all data]

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Garruti, D.S.; Franco, M.R.B.; da Silva, M.A.A.A.P.; Janzantti, N.S.; Alves, G.L., Compostos voláteis do sabor de pseudofrutos de cajueiro anão precoce (Anacardium occidentale L.) CCP-76, Boletim de Pesquisa e Desenvolvimento 4, Empresa Brasileira de Pesquisa Agropecuária, Fortaleza, Brazil, 2001, 29, retrieved from http://www.cnpat.embrapa.br/publica/pub/BolPesq/pd₄.pdf. [all data]

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Boué, S.M.; Shih, B.Y.; Carter-Wientjes, C.H.; Cleveland, T.E., Identification of volatile compounds in soybean at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 2003, 51, 17, 4873-4876, https://doi.org/10.1021/jf030051q . [all data]

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Beaulieu, J.C.; Grimm, C.C., Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction, J. Agric. Food Chem., 2001, 49, 3, 1345-1352, https://doi.org/10.1021/jf0005768 . [all data]

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Pennarun, Prost, et al., 2003
Pennarun, A.-L.; Prost, C.; Haure, J.; Demaimay, M., Comparison of two microalgal diets. 2. Influence on odorant composition and organoleptic qualities of raw oysters (Crassostrea gigas), J. Agric. Food Chem., 2003, 51, 7, 2011-2018, https://doi.org/10.1021/jf020549c . [all data]

Pennarun, Prost, et al., 2002
Pennarun, A.L.; Prost, C.; Demaimay, M., Identification and origin of the character-impact compounds of raw oyster Crassostrea gigas, J. Sci. Food Agric., 2002, 82, 14, 1652-1660, https://doi.org/10.1002/jsfa.1236 . [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]

Radulovic, Dordevic, et al., 2010
Radulovic, N.; Dordevic, N.; Markovic, M.; Palic, R., Volatile constituents of Glechoma Hirsuta Waldst. Kit. and G. Hederacea L. (Lamiaceae), Bull. Chem. Soc. Ethiop., 2010, 24, 1, 67-76, https://doi.org/10.4314/bcse.v24i1.52962 . [all data]

Joffraud, Leroi, et al., 2001
Joffraud, J.J.; Leroi, F.; Roy, C.; Berdagué, J.L., Characterisation of volatile compounds produced by bacteria isolated from the spoilage flora of cold-smoked salmon, Int. J. Food Microbiol., 2001, 66, 3, 175-184, https://doi.org/10.1016/S0168-1605(00)00532-8 . [all data]

Boylston and Viniyard, 1998
Boylston, T.D.; Viniyard, B.T., Isolation of volatile flavor compounds from peanut butter using purge-and-trap technique in Instrumental Methods in Food and Beverage Analysis, D. Wetzel and G. Charalambous, ed(s)., 1998, 225-243. [all data]

Binder, Benson, et al., 1990
Binder, R.G.; Benson, M.E.; Flath, R.A., Volatile Components of Safflower, J. Agric. Food Chem., 1990, 38, 5, 1245-1248, https://doi.org/10.1021/jf00095a020 . [all data]

Binder and Flath, 1989
Binder, R.G.; Flath, R.A., Volatile components of pineapple guava, J. Agric. Food Chem., 1989, 37, 3, 734-736, https://doi.org/10.1021/jf00087a034 . [all data]

Takeoka and Butter, 1989
Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.) in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s)., American Chemical Society, Washington, DC, 1989, 223-237. [all data]

Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 1985, 33, 2, 249-254, https://doi.org/10.1021/jf00062a024 . [all data]

del Rosario, de Lumen, et al., 1984
del Rosario, R.; de Lumen, B.O.; Habu, T.; Flath, R.A.; Mon, T.R.; Teranishi, R., Comparison of headspace volatiles from winged beans and soybeans, J. Agric. Food Chem., 1984, 32, 5, 1011-1015, https://doi.org/10.1021/jf00125a015 . [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]

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]

Begnaud, Pérès, et al., 2003
Begnaud, F.; Pérès, C.; Berdagué, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 2003, 83, 10, 837-849, https://doi.org/10.1080/03067310310001603349 . [all data]

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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]

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Spanier, A.M.; Shahidi, F.; Par; iment, T.H.; Mussinan, C., Food Flavors and Chemistry. Advances of the New Millenium, Royal Soc. Chem., 2001, 666. [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]

Guyot, Bouseta, et al., 1998
Guyot, C.; Bouseta, A.; Scheirman, V.; Collin, S., Floral origin markers of chestnut and lime tree honeys, J. Agric. Food Chem., 1998, 46, 2, 625-633, https://doi.org/10.1021/jf970510l . [all data]

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MacLeod, A.J.; Snyder, C.H., Volatile components of mango preserved by deep freezing, J. Agric. Food Chem., 1988, 36, 1, 137-139, https://doi.org/10.1021/jf00079a035 . [all data]

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Karlsson, M.F.; Birgersson, G.; Prado, A.M.C.; Bosa, F.; Bengtsson, M.; Witzgall, P., Plant Odor Analysis of Potato: Responce of Guatemalan Moth to Above- and Background Potato Volatiles, J. Agric. Food Chem., 2009, 57, 13, 5903-5909, https://doi.org/10.1021/jf803730h . [all data]

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Seifert, R.M.; King, A.D., Jr., Identification of some volatile constituents of Aspergillus clavatus, J. Agric. Food Chem., 1982, 30, 4, 786-790, https://doi.org/10.1021/jf00112a044 . [all data]

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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]

Notes

Go To: Top, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References

• Symbols used in this document:
  

  d(ln(kH))/d(1/T)	Temperature dependence parameter for Henry's Law constant
  k°H	Henry's Law constant at 298.15K

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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