1-Hexen-3-ol

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Reaction thermochemistry 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: John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C6H11O- + Hydrogen cation = 1-Hexen-3-ol

By formula: C6H11O- + H+ = C6H12O

Quantity Value Units Method Reference Comment
Δr1546. ± 8.8kJ/molG+TSRozeboom, Kiplinger, et al., 1984gas phase
Quantity Value Units Method Reference Comment
Δr1518. ± 8.4kJ/molIMRERozeboom, Kiplinger, et al., 1984gas phase

Gas phase ion energetics 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: John E. Bartmess

De-protonation reactions

C6H11O- + Hydrogen cation = 1-Hexen-3-ol

By formula: C6H11O- + H+ = C6H12O

Quantity Value Units Method Reference Comment
Δr1546. ± 8.8kJ/molG+TSRozeboom, Kiplinger, et al., 1984gas phase
Quantity Value Units Method Reference Comment
Δr1518. ± 8.4kJ/molIMRERozeboom, Kiplinger, et al., 1984gas phase

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


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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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-5336
NIST MS number 235286

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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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Column type Active phase Temperature (C) I Reference Comment
PackedSE-30100.771.Pías and Gascó, 1975Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m
PackedSE-30120.770.Pías and Gascó, 1975Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m
PackedSE-30140.767.Pías and Gascó, 1975Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m
PackedSqualane50.746.Mira and Sanchez, 1970Chromosorb G

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryBP-1772.Raina, Srivastava, et al., 200225. m/0.55 mm/0.25 μm, N2, 5. K/min, 220. C @ 15. min; Tstart: 60. C
CapillaryDB-1756.Takeoka, Perrino, et al., 199660. m/0.25 mm/0.25 μm, 30. C @ 4. min, 2. K/min; Tend: 220. C
CapillaryDB-1769.Takeoka, Perrino, et al., 199660. m/0.25 mm/0.25 μm, 30. C @ 4. min, 2. K/min; Tend: 220. C

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

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Column type Active phase I Reference Comment
CapillaryDB-5779.Methven L., Tsoukka M., et al., 200760. m/0.32 mm/1. μm, 40. C @ 2. min, 4. K/min, 260. C @ 10. min
CapillaryMethyl Silicone776.Sumathykutty, Rao, et al., 199950. m/0.25 mm/0.17 μm, N2, 2. K/min; Tstart: 80. C; Tend: 200. C

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

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Column type Active phase I Reference Comment
CapillaryDB-Wax1225.Fröhlich, Duque, et al., 198930. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min; Tend: 250. C
CapillaryDB-Wax1228.Fröhlich, Duque, et al., 198930. m/0.25 mm/0.25 μm, He, 50. C @ 3. min, 4. K/min; Tend: 250. C
CapillarySupelcowax-101254.Tanchotikul and Hsieh, 198960. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min
CapillarySupelcowax-101261.Tanchotikul and Hsieh, 198960. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryRSL-200767.Jirovetz, Buchbauer, et al., 200330. m/0.32 mm/0.25 μm, H2, 40. C @ 5. min, 6. K/min, 280. C @ 5. min
CapillaryRSL-200771.Jirovetz, Ngassoum, et al., 200230. m/0.32 mm/0.25 μm, H2, 50. C @ 5. min, 6. K/min, 280. C @ 5. min
CapillaryOV-101764.Menon, Chacko, et al., 1999N2, 1. K/min, 200. C @ 20. min; Column length: 50. m; Column diameter: 0.2 mm; Tstart: 80. C

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

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone771.Kou, Zhang, et al., 2006Program: not specified
CapillaryMethyl Silicone771.Fu and Wang, 2004Program: not specified
CapillarySE-30770.Vinogradov, 2004Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax Etr1295.Ibarz, Ferreira, et al., 200660. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 230. C @ 100. min
CapillaryDB-Wax1248.Horiuchi, Umano, et al., 199860. m/0.25 mm/1. μm, He, 3. K/min, 200. C @ 40. min; Tstart: 50. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1225.Vinogradov, 2004Program: not specified

References

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics 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.

Rozeboom, Kiplinger, et al., 1984
Rozeboom, M.D.; Kiplinger, J.P.; Bartmess, J.E., The Anionic Oxy-Cope Rearrangement: Structural Effects in the Gas Phase and in Solution, J. Am. Chem. Soc., 1984, 106, 4, 1025, https://doi.org/10.1021/ja00316a035 . [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]

Mira and Sanchez, 1970
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]

Raina, Srivastava, et al., 2002
Raina, V.K.; Srivastava, S.K.; Jain, N.; Ahmad, A.; Syamasundar, K.V.; Aggarwal, K.K., Essential oil composition of Curcuma longa L. cv. Roma from the plains of northern India, Flavour Fragr. J., 2002, 17, 2, 99-102, https://doi.org/10.1002/ffj.1053 . [all data]

Takeoka, Perrino, et al., 1996
Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 1996, 44, 3, 654-660, https://doi.org/10.1021/jf950430m . [all data]

Methven L., Tsoukka M., et al., 2007
Methven L.; Tsoukka M.; Oruna-Concha M.J.; Parker J.K.; Mottram D.S., Influence of sulfur amino acids on the volatile and nonvolatile components of cooked salmon (Salmo salar), J. Agric. Food Chem., 2007, 55, 4, 1427-1436, https://doi.org/10.1021/jf0625611 . [all data]

Sumathykutty, Rao, et al., 1999
Sumathykutty, M.A.; Rao, J.M.; Padmakumari, K.P.; Narayanan, C.S., Essential oil constituents of some Piper species, Flavour Fragr. J., 1999, 14, 5, 279-282, https://doi.org/10.1002/(SICI)1099-1026(199909/10)14:5<279::AID-FFJ821>3.0.CO;2-0 . [all data]

Fröhlich, Duque, et al., 1989
Fröhlich, O.; Duque, C.; Schreier, P., Volatile constituents of curuba (Passiflora mollissima) fruit, J. Agric. Food Chem., 1989, 37, 2, 421-425, https://doi.org/10.1021/jf00086a033 . [all data]

Tanchotikul and Hsieh, 1989
Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 1989, 54, 6, 1515-1520, https://doi.org/10.1111/j.1365-2621.1989.tb05149.x . [all data]

Jirovetz, Buchbauer, et al., 2003
Jirovetz, L.; Buchbauer, G.; Shafi, M.P.; Kaniampady, M.M., Chemotaxonomical analysis of the essential oil aroma compounds of four different Ocimumspecies from southern India, Eur. Food Res. Technol., 2003, 217, 2, 120-124, https://doi.org/10.1007/s00217-003-0708-1 . [all data]

Jirovetz, Ngassoum, et al., 2002
Jirovetz, L.; Ngassoum, M.B.; Geissler, M., Analysis of the headspace aroma compounds of the seeds of the Cameroonian garlic plant Hua gabonii using SPME/GC/FID, SPME/GC/MS and olfactometry, Eur. Food Res. Technol., 2002, 214, 3, 212-215, https://doi.org/10.1007/s00217-001-0481-y . [all data]

Menon, Chacko, et al., 1999
Menon, A.N.; Chacko, S.; Narayanan, C.S., Free and glycosidically bound volatiles of cardamom (Eletteria cardamomum Maton var. miniscula Burkill), Flavour Fragr. J., 1999, 14, 1, 65-68, https://doi.org/10.1002/(SICI)1099-1026(199901/02)14:1<65::AID-FFJ789>3.0.CO;2-A . [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]

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

Ibarz, Ferreira, et al., 2006
Ibarz, M.J.; Ferreira, V.; Hernández-Orte, P.; Loscos, N.; Cacho, J., Optimization and evaluation of a procedure for the gas chromatographic-mass spectrometric analysis of the aromas generated by fast acid hydrolysis of flavor precursors extracted from grapes, J. Chromatogr. A, 2006, 1116, 1-2, 217-229, https://doi.org/10.1016/j.chroma.2006.03.020 . [all data]

Horiuchi, Umano, et al., 1998
Horiuchi, M.; Umano, K.; Shibamoto, T., Analysis of volatile compounds formed from fish oil heated with cysteine and trimethylamine oxide, J. Agric. Food Chem., 1998, 46, 12, 5232-5237, https://doi.org/10.1021/jf980482m . [all data]


Notes

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References