Hexanal
- Formula: C6H12O
- Molecular weight: 100.1589
- IUPAC Standard InChI: InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
- IUPAC Standard InChIKey: JARKCYVAAOWBJS-UHFFFAOYSA-N
- CAS Registry Number: 66-25-1
- 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: n-Caproaldehyde; n-Hexanal; Caproaldehyde; Caproic aldehyde; Capronaldehyde; Hexaldehyde; n-C5H11CHO; 1-Hexanal; n-Hexaldehyde; n-Caproylaldehyde; Aldehyde C-6; Kapronaldehyd; UN 1207; Hexylaldehyde; n-Capronaldehyde; Hexan-1-al; Hexanaldehyde; NSC 2596
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Kovats' RI, non-polar column, temperature ramp
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-5 | HP-5MS | HP-5 | HP-5 | HP-5MS |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | He | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.26 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 60. | 60. | 60. | 50. | 50. |
| Tend (C) | 246. | 200. | 260. | 280. | 250. |
| Heat rate (K/min) | 3. | 4. | 3. | 3. | 3. |
| Initial hold (min) | 1. | 5. | |||
| Final hold (min) | 15. | 25. | |||
| I | 802. | 800. | 801. | 780. | 800. |
| Reference | Adams, Morris, et al., 2005 | Juliani, Zygadlo, et al., 2004 | Lopes, Strobl, et al., 2004 | Mahmood, Kaul, et al., 2004 | Salido, Altarejos, et al., 2002 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | OV-101 | DB-1 | DB-1 | OV-101 |
| Column length (m) | 30. | 50. | 60. | 60. | 25. |
| Carrier gas | He | N2 | N2 | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.2 | 0.25 | 0.25 | |
| Tstart (C) | 60. | 80. | 30. | 30. | 50. |
| Tend (C) | 240. | 200. | 220. | 220. | 200. |
| Heat rate (K/min) | 3. | 2. | 2. | 2. | 5. |
| Initial hold (min) | 4. | 4. | |||
| Final hold (min) | 60. | ||||
| I | 798. | 775. | 778. | 780. | 778. |
| Reference | Tellez, Estell, et al., 1997 | Padrayuttawat, Tamura, et al., 1996 | Takeoka, Perrino, et al., 1996 | Takeoka, Perrino, et al., 1996 | Menut, Molangui, et al., 1995 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | DB-5 | DB-1 | DB-1 | OV-101 |
| Column length (m) | 30. | 30. | 60. | 60. | 50. |
| Carrier gas | He | He | He | He | N2 |
| Substrate | |||||
| Column diameter (mm) | 0.13 | 0.13 | 0.32 | 0.32 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | |||
| Tstart (C) | 30. | 30. | 30. | 30. | 80. |
| Tend (C) | 280. | 280. | 210. | 210. | 200. |
| Heat rate (K/min) | 10. | 10. | 2. | 2. | 2. |
| Initial hold (min) | 2. | 2. | 4. | 4. | |
| Final hold (min) | 3. | 3. | |||
| I | 787. | 777. | 781. | 779. | 775. |
| Reference | Ramarathnam, Rubin, et al., 1993 | Ramarathnam, Rubin, et al., 1993, 2 | Takeoka, Buttery, et al., 1992 | Takeoka, Buttery, et al., 1992 | Tamura, Kihara, et al., 1991 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-1 | DB-1 | DB-1 | DB-1 | BP-1 |
| Column length (m) | 60. | 60. | 60. | 60. | 50. |
| Carrier gas | He | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.23 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
| Tstart (C) | 30. | 30. | 30. | 30. | 30. |
| Tend (C) | 210. | 210. | 210. | 210. | 200. |
| Heat rate (K/min) | 2. | 2. | 2. | 2. | 2. |
| Initial hold (min) | 4. | 4. | 4. | 4. | 2. |
| Final hold (min) | |||||
| I | 778. | 778. | 772. | 779. | 778. |
| Reference | Takeoka, Flath, et al., 1990 | Takeoka, Flath, et al., 1990 | Takeoka, Flath, et al., 1990 | Takeoka, Flath, et al., 1990 | Bartley and Schwede, 1989 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | SE-54 | BP-1 | OV-101 | OV-101 | DB-1 |
| Column length (m) | 30. | 50. | 50. | 50. | 60. |
| Carrier gas | He | He | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.23 | 0.23 | 0.25 | |
| Phase thickness (μm) | 0.25 | 1. | |||
| Tstart (C) | 0. | -100. | 80. | 80. | 40. |
| Tend (C) | 250. | 200. | 200. | 200. | 250. |
| Heat rate (K/min) | 12. | 2. | 2. | 2. | 12. |
| Initial hold (min) | 12. | 4. | |||
| Final hold (min) | |||||
| I | 798. | 780. | 778. | 780. | 794. |
| Reference | Rembold, Wallner, et al., 1989 | Bartley, 1988 | Ohnishi and Shibamoto, 1984 | Ohnishi and Shibamoto, 1984 | Burns and Tingey, 1983 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-1 | SE-30 | SE-30 | SE-30 | SE-30 |
| Column length (m) | 60. | 50. | 50. | 50. | 50. |
| Carrier gas | He | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.5 | 0.5 | 0.5 | 0.5 |
| Phase thickness (μm) | 1. | ||||
| Tstart (C) | 40. | 40. | 40. | 70. | 70. |
| Tend (C) | 250. | 170. | 170. | 170. | 170. |
| Heat rate (K/min) | 4. | 3. | 3. | 5. | 5. |
| Initial hold (min) | 3. | 3. | 2. | 2. | |
| Final hold (min) | 5. | 5. | |||
| I | 787. | 783. | 785. | 785. | 787. |
| Reference | Burns and Tingey, 1983 | Greenberg, 1981 | Greenberg, 1981 | Greenberg, 1981, 2 | Greenberg, 1981, 2 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|
| Active phase | OV-101 | OV-101 | OV-101 | OV-101 |
| Column length (m) | 70. | 70. | 70. | 70. |
| Carrier gas | N2 | N2 | N2 | N2 |
| Substrate | ||||
| Column diameter (mm) | 0.28 | 0.28 | 0.28 | 0.28 |
| Phase thickness (μm) | ||||
| Tstart (C) | 80. | 80. | 80. | 80. |
| Tend (C) | 200. | 200. | 200. | 200. |
| Heat rate (K/min) | 2. | 2. | 2. | 2. |
| Initial hold (min) | ||||
| Final hold (min) | ||||
| I | 779. | 782. | 778. | 780. |
| Reference | Yamaguchi and Shibamoto, 1981 | Yamaguchi and Shibamoto, 1981 | Yamaguchi and Shibamoto, 1979 | Yamaguchi and Shibamoto, 1979 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Kovats' RI, non-polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Adams, Morris, et al., 2005
Adams, R.P.; Morris, J.A.; Pandey, R.N.; Schwarzbach, A.E.,
Cryptic speciation between Juniperus deltoides and Juniperus oxycedrus (Cupressaceae) in the Mediterranean,
Biochem. Syst. Ecol., 2005, 33, 8, 771-787, https://doi.org/10.1016/j.bse.2005.01.001
. [all data]
Juliani, Zygadlo, et al., 2004
Juliani, H.R.; Zygadlo, J.A.; Scrivanti, R.; de la Sota, E.; Simon, J.E.,
The essential oil of Anemia tomentosa (Savigny) Sw. var. anthriscifolia (Schrad.) Mickel,
Flavour Fragr. J., 2004, 19, 6, 541-543, https://doi.org/10.1002/ffj.1341
. [all data]
Lopes, Strobl, et al., 2004
Lopes, D.; Strobl, H.; Kolodziejczyk, P.,
14-Methylpentadecano-15-lactone (Muscolide): a new macrocyclic lactone from the oil of Angelica archangelica L.,
Chemistry and Biodiversity, 2004, 1, 12, 1880-1887, https://doi.org/10.1002/cbdv.200490144
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Mahmood, Kaul, et al., 2004
Mahmood, U.; Kaul, V.K.; Acharya, R.,
Volatile constituents of Capillipedium parviflorum,
Phytochemistry, 2004, 65, 14, 2163-2166, https://doi.org/10.1016/j.phytochem.2004.04.003
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Salido, Altarejos, et al., 2002
Salido, S.; Altarejos, J.; Nogueras, M.; Sánchez, A.; Pannecouque, C.; Witvrouw, M.; De Clercq, E.,
Chemical studies of essential oils of Juniperus oxycedrus ssp. badia,
J. Ethnopharmacol., 2002, 81, 1, 129-134, https://doi.org/10.1016/S0378-8741(02)00045-4
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Tellez, Estell, et al., 1997
Tellez, M.R.; Estell, R.E.; Fredrickson, E.L.; Havstad, K.M.,
Essential oil of Dyssodia acerosa DC.,
J. Agric. Food Chem., 1997, 45, 8, 3276-3278, https://doi.org/10.1021/jf9701502
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Padrayuttawat, Tamura, et al., 1996
Padrayuttawat, A.; Tamura, H.; Yamao, M.,
A split injection system for the analysis of purge and trap headspace of the volatile components in Citrus sudachi,
J. Hi. Res. Chromatogr., 1996, 19, 6, 365-369, https://doi.org/10.1002/jhrc.1240190613
. [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]
Menut, Molangui, et al., 1995
Menut, C.; Molangui, T.; Lamaty, G.E.; Bessière, J.-M.; Habimana, J.-B. Menut.; Molangui, T.; Lamaty, G.E.; Bessière, J.-M.; Habimana, J.-B.,
Aromatic plants of tropical Central Africa. 23. Chemical composition of leaf essential oils of Eucalyptus goniocalyx F. Muell. and Eucalyptus patens Benth. grown in Rwanda,
J. Agric. Food Chem., 1995, 43, 5, 1267-1271, https://doi.org/10.1021/jf00053a026
. [all data]
Ramarathnam, Rubin, et al., 1993
Ramarathnam, N.; Rubin, L.J.; Diosady, L.L.,
Studies on meat flavor. 3. A novel method for trapping volatile components from uncured and cured pork,
J. Agric. Food Chem., 1993, 41, 6, 933-938, https://doi.org/10.1021/jf00030a019
. [all data]
Ramarathnam, Rubin, et al., 1993, 2
Ramarathnam, N.; Rubin, L.J.; Diosady, L.L.,
Studies on meat flavor. 4. Fractionation, characterization, and quantitation of volatiles from uncured and cured beef and chicken,
J. Agric. Food Chem., 1993, 41, 6, 939-945, https://doi.org/10.1021/jf00030a020
. [all data]
Takeoka, Buttery, et al., 1992
Takeoka, G.R.; Buttery, R.G.; Flath, R.A.,
Volatile constituents of Asian pear (Pyrus serotina),
J. Agric. Food Chem., 1992, 40, 10, 1925-1929, https://doi.org/10.1021/jf00022a040
. [all data]
Tamura, Kihara, et al., 1991
Tamura, H.; Kihara, S.; Nakahara, K.; Sugisawa, H.,
A program for predicting aliphatic compounds using linear equations of GC retention index value,
Nippon Shokuhin Kogyo Gakkaishi, 1991, 38, 10, 934-939, https://doi.org/10.3136/nskkk1962.38.934
. [all data]
Takeoka, Flath, et al., 1990
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
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Bartley and Schwede, 1989
Bartley, J.P.; Schwede, A.M.,
Production of volatile componds in ripening kiwi fruit (Actinidia chinensis),
J. Agric. Food Chem., 1989, 37, 4, 1023-1025, https://doi.org/10.1021/jf00088a046
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Rembold, Wallner, et al., 1989
Rembold, H.; Wallner, P.; Nitz, S.; Kollmannsberger, H.; Drawert, F.,
Volatile components of chickpea (Cicer arietinum L.) seed,
J. Agric. Food Chem., 1989, 37, 3, 659-662, https://doi.org/10.1021/jf00087a018
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Bartley, 1988
Bartley, J.P.,
Volatile flavours of Australian tropical fruits,
Biomed. Environ. Mass Spectrom., 1988, 16, 1-12, 201-205, https://doi.org/10.1002/bms.1200160136
. [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
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Burns and Tingey, 1983
Burns, W.F.; Tingey, D.T.,
GC/MS Analysis of biogenic volatile hydrocarbons on a chemically-bonded fused silica column,
J. Chromatogr. Sci., 1983, 21, 8, 341-345, https://doi.org/10.1093/chromsci/21.8.341
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Greenberg, 1981
Greenberg, M.J.,
Characterization of meat and bone meal flavor volatiles,
J. Agric. Food Chem., 1981, 29, 6, 1276-1280, https://doi.org/10.1021/jf00108a043
. [all data]
Greenberg, 1981, 2
Greenberg, M.J.,
Characterization of poultry byproduct meal flavor volatiles,
J. Agric. Food Chem., 1981, 29, 4, 831-834, https://doi.org/10.1021/jf00106a038
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Yamaguchi and Shibamoto, 1981
Yamaguchi, K.; Shibamoto, T.,
Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita),
J. Agric. Food Chem., 1981, 29, 2, 366-370, https://doi.org/10.1021/jf00104a035
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Yamaguchi and Shibamoto, 1979
Yamaguchi, K.; Shibamoto, T.,
Volatile constituents of Castanopsis flower,
J. Agric. Food Chem., 1979, 27, 4, 847-850, https://doi.org/10.1021/jf60224a025
. [all data]
Notes
Go To: Top, Kovats' RI, non-polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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