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, 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 | PE-Wax | DB-Wax | Innowax | PE-Wax | DB-Wax |
| Column length (m) | 30. | 30. | 30. | 30. | 60. |
| Carrier gas | N2 | He | He | N2 | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | |||
| Tstart (C) | 60. | 40. | 40. | 60. | 40. |
| Tend (C) | 200. | 220. | 190. | 200. | 200. |
| Heat rate (K/min) | 5. | 3. | 5. | 5. | 2. |
| Initial hold (min) | 4. | 5. | 4. | 2. | |
| Final hold (min) | 5. | 5. | 5. | ||
| I | 1066. | 1078. | 1084. | 1066. | 1079. |
| Reference | Chandravadana, Vekateshwarlu, et al., 2005 | Lopes, Strobl, et al., 2004 | Mahmood, Kaul, et al., 2004 | Venkateshwarlu, Chandravadana, et al., 1999 | Umano, Hagi, et al., 1994 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Supelcowax-10 | Carbowax 20M | DB-Wax | DB-Wax | DB-Wax |
| Column length (m) | 60. | 50. | 60. | 60. | 60. |
| 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 | ||
| Tstart (C) | 35. | 80. | 40. | 40. | 40. |
| Tend (C) | 200. | 180. | 200. | 200. | 200. |
| Heat rate (K/min) | 3. | 2. | 3. | 3. | 3. |
| Initial hold (min) | 5. | 5. | 5. | 5. | |
| Final hold (min) | 20. | ||||
| I | 1088. | 1094. | 1083. | 1083. | 1080. |
| Reference | Wong and Teng, 1994 | Tamura, Kihara, et al., 1991 | Tatsuka, Suekane, et al., 1990 | Tatsuka, Suekane, et al., 1990 | Tatsuka, Suekane, et al., 1990 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Packed |
|---|---|---|---|---|---|
| Active phase | DB-Wax | Carbowax 20M | DB-Wax | DB-Wax | PEG-20M |
| Column length (m) | 60. | 50. | 60. | 30. | 5.5 |
| Carrier gas | He | He | N2 | N2 | |
| Substrate | Celite | ||||
| Column diameter (mm) | 0.25 | 0.22 | 0.25 | 0.25 | |
| Phase thickness (μm) | 0.25 | ||||
| Tstart (C) | 40. | 80. | 40. | 60. | 70. |
| Tend (C) | 200. | 200. | 200. | 200. | 175. |
| Heat rate (K/min) | 3. | 2. | 2. | 2. | 10. |
| Initial hold (min) | 5. | 10. | 10. | 9. | |
| Final hold (min) | |||||
| I | 1083. | 1084. | 1081. | 1094. | 1084. |
| Reference | Tatsuka, Suekane, et al., 1990 | Nishimura, Yamaguchi, et al., 1989 | Umano and Shibamoto, 1987 | Umano, Shoji, et al., 1986 | Galt and MacLeod, 1984 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | Carbowax 20M | Carbowax 20M | Carbowax 20M | Carbowax 20M | Carbowax 20M |
| Column length (m) | 150. | 70. | 70. | 50. | 50. |
| Carrier gas | He | N2 | N2 | N2 | N2 |
| Substrate | |||||
| Column diameter (mm) | 0.64 | 0.28 | 0.28 | 0.28 | 0.28 |
| Phase thickness (μm) | |||||
| Tstart (C) | 50. | 80. | 80. | 80. | 80. |
| Tend (C) | 170. | 200. | 200. | 200. | 200. |
| Heat rate (K/min) | 1. | 2. | 2. | 2. | 2. |
| Initial hold (min) | 30. | ||||
| Final hold (min) | |||||
| I | 1108. | 1036. | 1041. | 1053. | 1056. |
| Reference | Buttery, Kamm, et al., 1982 | 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 | MSDC-RI |
| Column type | Capillary |
|---|---|
| Active phase | Carbowax 20M |
| Column length (m) | 50. |
| Carrier gas | He |
| Substrate | |
| Column diameter (mm) | 0.28 |
| Phase thickness (μm) | |
| Tstart (C) | 70. |
| Tend (C) | 190. |
| Heat rate (K/min) | 2. |
| Initial hold (min) | |
| Final hold (min) | |
| I | 1070. |
| Reference | Tressl, Friese, et al., 1978 |
| Comment | MSDC-RI |
References
Go To: Top, Kovats' RI, 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.
Chandravadana, Vekateshwarlu, et al., 2005
Chandravadana, M.V.; Vekateshwarlu, G.; Bujji Babu, C.S.; Roy, T.K.; Shivashankara, K.S.; Pandey, M.; Tewari, R.P.; Selvaraj, Y.,
Volatile flavour components of dry milky mushrooms (Calocybe indica),
Flavour Fragr. J., 2005, 20, 6, 715-717, https://doi.org/10.1002/ffj.1653
. [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
. [all data]
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
. [all data]
Venkateshwarlu, Chandravadana, et al., 1999
Venkateshwarlu, G.; Chandravadana, M.V.; Tewari, R.P.,
Volatile flavour components of some edible mushrooms (Basidiomycetes),
Flavour Fragr. J., 1999, 14, 3, 191-194, https://doi.org/10.1002/(SICI)1099-1026(199905/06)14:3<191::AID-FFJ810>3.0.CO;2-7
. [all data]
Umano, Hagi, et al., 1994
Umano, K.; Hagi, Y.; Tamura, T.; Shoji, A.; Shibamoto, T.,
Identification of volatile compounds isolated from round kumquat (Fortunella japonica Swingle),
J. Agric. Food Chem., 1994, 42, 9, 1888-1890, https://doi.org/10.1021/jf00045a011
. [all data]
Wong and Teng, 1994
Wong, K.C.; Teng, Y.E.,
Volatile Components of Mimusops elengi L. Flowers,
J. Essent. Oil Res., 1994, 6, 5, 453-458, https://doi.org/10.1080/10412905.1994.9698425
. [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]
Tatsuka, Suekane, et al., 1990
Tatsuka, K.; Suekane, S.; Sakai, Y.; Sumitani, H.,
Volatile constituents of kiwi fruit flowers: simultaneous distillation and extraction versus headspace sampling,
J. Agric. Food Chem., 1990, 38, 12, 2176-2180, https://doi.org/10.1021/jf00102a015
. [all data]
Nishimura, Yamaguchi, et al., 1989
Nishimura, O.; Yamaguchi, K.; Mihara, S.; Shibamoto, T.,
Volatile Constituents of Guava Fruits (Psidium guajava L.) and Canned Puree,
J. Agric. Food Chem., 1989, 37, 1, 139-142, https://doi.org/10.1021/jf00085a033
. [all data]
Umano and Shibamoto, 1987
Umano, K.; Shibamoto, T.,
Analysis of headspace volatiles from overheated beef fat,
J. Agric. Food Chem., 1987, 35, 1, 14-18, https://doi.org/10.1021/jf00073a004
. [all data]
Umano, Shoji, et al., 1986
Umano, K.; Shoji, A.; Hagi, Y.; Shibamoto, T.,
Volatile constituents of peel of quince fruit, Cydonia oblonga Miller,
J. Agric. Food Chem., 1986, 34, 4, 593-596, https://doi.org/10.1021/jf00070a003
. [all data]
Galt and MacLeod, 1984
Galt, A.M.; MacLeod, G.,
Headspace sampling of cooked beef aroma using Tenax GC,
J. Agric. Food Chem., 1984, 32, 1, 59-64, https://doi.org/10.1021/jf00121a016
. [all data]
Buttery, Kamm, et al., 1982
Buttery, R.G.; Kamm, J.A.; Ling, L.C.,
Volatile components of alfalfa flowers and pods,
J. Agric. Food Chem., 1982, 30, 4, 739-742, https://doi.org/10.1021/jf00112a028
. [all data]
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
. [all data]
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]
Tressl, Friese, et al., 1978
Tressl, R.; Friese, L.; Fendesack, F.; Köppler, H.,
Studies of the volatile composition of hops during storage,
J. Agric. Food Chem., 1978, 26, 6, 1426-1430, https://doi.org/10.1021/jf60220a036
. [all data]
Notes
Go To: Top, Kovats' RI, 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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