3-Octanone
- Formula: C8H16O
- Molecular weight: 128.2120
- IUPAC Standard InChIKey: RHLVCLIPMVJYKS-UHFFFAOYSA-N
- CAS Registry Number: 106-68-3
- 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-Octanone-3; Amyl ethyl ketone; Ethyl amyl ketone; Ethyl n-amyl ketone; Ethyl pentyl ketone; EAK; Octan-3-one; Ethyl n-pentyl ketone; 3-Oxooctane; NSC 60161; 3-octanonere
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Van Den Dool and Kratz 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 | RTX-1 | DB-5MS | DB-5MS | DB-5MS | HP-5MS |
Column length (m) | 60. | 30. | 30. | 30. | 30. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.22 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 60. | 40. | 40. | 40. | 60. |
Tend (C) | 230. | 200. | 200. | 200. | 280. |
Heat rate (K/min) | 2. | 4. | 4. | 4. | 3. |
Initial hold (min) | 1. | 1. | 1. | ||
Final hold (min) | 30. | 10. | 10. | 10. | |
I | 963. | 988. | 988. | 971. | 984. |
Reference | Bendahou, Muselli, et al., 2008 | Cho, Namgung, et al., 2008 | Cho, Namgung, et al., 2008 | Cho I.H., Lee S.M., et al., 2007 | Vagionas, Ngassapa, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5MS | SPB-1 | HP-5MS | CP Sil 5 CB | CP Sil 5 CB |
Column length (m) | 30. | 30. | 30. | 25. | 25. |
Carrier gas | He | He | He | H2 | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.2 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.2 | 0.25 | 0.4 | |
Tstart (C) | 40. | 70. | 80. | 80. | 80. |
Tend (C) | 200. | 220. | 300. | 270. | 270. |
Heat rate (K/min) | 4. | 3. | 4. | 10. | 10. |
Initial hold (min) | 1. | ||||
Final hold (min) | 10. | 15. | |||
I | 971. | 962. | 988.7 | 969. | 969. |
Reference | Cho, Kim, et al., 2006 | Pinto, Pina-Vaz, et al., 2006 | Zhao C.X., Li, et al., 2006 | Ziegenbein, Hanssen, et al., 2006 | Ziegenbein, Hanssen, et al., 2006, 2 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | SE-54 | HP-5 | HP-5 | DB-5 | HP-5 |
Column length (m) | 50. | 30. | 30. | 30. | 30. |
Carrier gas | H2 | N2 | He | He | N2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | 0.25 |
Phase thickness (μm) | 0.27 | 0.25 | 0.25 | 0.25 | |
Tstart (C) | 50. | 60. | 60. | 40. | 60. |
Tend (C) | 300. | 220. | 260. | 250. | 220. |
Heat rate (K/min) | 5. | 5. | 3. | 5. | 5. |
Initial hold (min) | 10. | 2. | 10. | ||
Final hold (min) | 5. | ||||
I | 982. | 989. | 982. | 970. | 989. |
Reference | Brantner, Pfeifhofer, et al., 2005 | Flamini, Luigi Cioni, et al., 2005 | Javidnia, Miri, et al., 2005 | Wu, Zorn, et al., 2005 | Bertoli, Pistelli, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | BPX-5 | HP-5 | HP-5 | DB-5 | SPB-5 |
Column length (m) | 25. | 30. | 30. | 30. | 30. |
Carrier gas | He | N2 | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.22 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Tstart (C) | 50. | 60. | 60. | 60. | 60. |
Tend (C) | 300. | 220. | 260. | 260. | 250. |
Heat rate (K/min) | 5. | 5. | 3. | 3. | 4. |
Initial hold (min) | 5. | 10. | 2. | ||
Final hold (min) | 20. | ||||
I | 998. | 989. | 986. | 988. | 986. |
Reference | Dickschat, Wenzel, et al., 2004 | Flamini, Luigi Cioni, et al., 2004 | Javidnia, Miri, et al., 2004 | Javidnia, Miri, et al., 2004, 2 | Pino, Marbot, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | HP-5MS | DB-5 | DB-5 | RTX-5 |
Column length (m) | 30. | 30. | 25. | 25. | 30. |
Carrier gas | He | 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) | 60. | 50. | 70. | 70. | 45. |
Tend (C) | 240. | 250. | 275. | 260. | 250. |
Heat rate (K/min) | 3. | 3. | 4. | 4. | 3. |
Initial hold (min) | 6. | ||||
Final hold (min) | 30. | ||||
I | 988. | 985. | 986. | 986. | 986. |
Reference | Bader, Caponi, et al., 2003 | Salido, Altarejos, et al., 2003 | Javidnia, Miri, et al., 2002 | Miri, Ramezani, et al., 2002 | Shellie, Mondello, et al., 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | RTX-5 | HP-5 | HP-5MS | DB-1 | CP Sil 5 CB |
Column length (m) | 30. | 30. | 30. | 60. | 25. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.22 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Tstart (C) | 45. | 60. | 60. | 35. | 70. |
Tend (C) | 250. | 280. | 280. | 280. | 205. |
Heat rate (K/min) | 3. | 3. | 4. | 2. | 4. |
Initial hold (min) | 6. | 5. | 5. | 10. | |
Final hold (min) | 10. | ||||
I | 994. | 988. | 986. | 967. | 970. |
Reference | Shellie, Mondello, et al., 2002 | Aligiannis, Kalpoutzakis, et al., 2001 | Skaltsa, Mavrommati, et al., 2001 | Specht and Baltes, 1994 | Hendriks and Bruins, 1983 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz 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.
Bendahou, Muselli, et al., 2008
Bendahou, M.; Muselli, A.; Grignon-Dubois, M.; Benyoucef, M.; Desjobert, J.-M.; Bernardini, A.-F.; Costa, J.,
Antimicrobial activity and chemical composition of Origanum glandulosum Desf. essential oil and extract obtained by microwave extraction: Comparison with hydrodistillation,
Food Chem., 2008, 106, 1, 132-139, https://doi.org/10.1016/j.foodchem.2007.05.050
. [all data]
Cho, Namgung, et al., 2008
Cho, I.H.; Namgung, H.-J.; Choi, H.-K.; Kim, Y.-S.,
Volatiles and key odorants in the pileus and stipe of pine-mushroom (Tricholoma matsutake Sing.),
Food Chem., 2008, 106, 1, 71-76, https://doi.org/10.1016/j.foodchem.2007.05.047
. [all data]
Cho I.H., Lee S.M., et al., 2007
Cho I.H.; Lee S.M.; Kim S.Y.; Choi H.K.; Kim K.O.; Kim Y.S.,
Differentiation of aroma characteristics of pine-mushrooms (Tricholoma matsutake Sing.) of different grades using gas chromatography-olfactometry and sensory analysis,
J. Agric. Food Chem., 2007, 55, 6, 2323-2328, https://doi.org/10.1021/jf062702z
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Vagionas, Ngassapa, et al., 2007
Vagionas, K.; Ngassapa, O.; Runyoro, D.; Graikou, K.; Gortzi, O.; Chinou, I.,
Chemical analysis of edible aromatic plants growing in Tanzania,
Food Chem., 2007, 105, 4, 1711-1717, https://doi.org/10.1016/j.foodchem.2007.05.029
. [all data]
Cho, Kim, et al., 2006
Cho, I.H.; Kim, S.Y.; Choi, H.-K.; Kim, Y.-S.,
Characterization of Aroma-Active Compounds in Raw and Cooked Pine-Mushrooms (Tricholoma matsutake Sing.),
J. Agric. Food Chem., 2006, 54, 17, 6332-6335, https://doi.org/10.1021/jf060824l
. [all data]
Pinto, Pina-Vaz, et al., 2006
Pinto, E.; Pina-Vaz, C.; Salgueiro, L.; Goncalves, M.J.; Costa-de-Oliveira, S.; Cavaleiro, C.; Palmeira, A.; Rodrigues, A.; Martinez-de-Oliveira, J.,
Antifuncal activity of the essential oil Thymus pulegioides on Candida, Aspergillus and dermatophyte species,
Journal of Medical Microbiology, 2006, 55, 10, 1367-1373, https://doi.org/10.1099/jmm.0.46443-0
. [all data]
Zhao C.X., Li, et al., 2006
Zhao C.X.; Li, X.N.; Liang Y.Z.; Fang H.Z.; Huang L.F.; Guo F.Q.,
Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods,
Chemom. Intell. Lab. Syst., 2006, 82, 1-2, 218-228, https://doi.org/10.1016/j.chemolab.2005.08.008
. [all data]
Ziegenbein, Hanssen, et al., 2006
Ziegenbein, F.C.; Hanssen, H.-P.; König, W.A.,
Secondary metabolites from Ganoderma lucidum and Spongiporus leucomallellus,
Phytochemistry, 2006, 67, 2, 202-211, https://doi.org/10.1016/j.phytochem.2005.10.025
. [all data]
Ziegenbein, Hanssen, et al., 2006, 2
Ziegenbein, F.C.; Hanssen, H.-P.; König, W.A.,
Chemical constituents of the essential oils of three wood-rotting fungi,
Flavour Fragr. J., 2006, 21, 5, 813-816, https://doi.org/10.1002/ffj.1732
. [all data]
Brantner, Pfeifhofer, et al., 2005
Brantner, A.H.; Pfeifhofer, H.W.; Ercegovac, O.; Males, Z.; Plazibat, M.,
Essential oil composition and antioxidant activity of Thymus bracteosus Vis. ex Benth.,
Flavour Fragr. J., 2005, 20, 6, 596-600, https://doi.org/10.1002/ffj.1494
. [all data]
Flamini, Luigi Cioni, et al., 2005
Flamini, G.; Luigi Cioni, P.; Morelli, I.,
Composition of the essential oils and in vivo emission of volatiles of four Lamium species from Italy: L. purpureum, L. hybridum, L. bifidum and L. amplexicaule,
Food Chem., 2005, 91, 1, 63-68, https://doi.org/10.1016/j.foodchem.2004.05.047
. [all data]
Javidnia, Miri, et al., 2005
Javidnia, K.; Miri, R.; Jamalian, A.,
Composition of the essential oil of Salvia macrosiphon Boiss. from Iran,
Flavour Fragr. J., 2005, 20, 5, 542-543, https://doi.org/10.1002/ffj.1468
. [all data]
Wu, Zorn, et al., 2005
Wu, S.; Zorn, H.; Krings, U.; Berger, R.G.,
Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr.,
J. Agric. Food Chem., 2005, 53, 11, 4524-4528, https://doi.org/10.1021/jf0478511
. [all data]
Bertoli, Pistelli, et al., 2004
Bertoli, A.; Pistelli, L.; Morelli, I.; Fraternale, D.; Giamperi, L.; Ricci, D.,
Volatile constituents of different parts (roots, stems and leaves) of Smyrnium olusatrum L.,
Flavour Fragr. J., 2004, 19, 6, 522-525, https://doi.org/10.1002/ffj.1382
. [all data]
Dickschat, Wenzel, et al., 2004
Dickschat, J.S.; Wenzel, S.C.; Bode, H.B.; Muller, R.; Schulz, S.,
Biosynthesis of Volatiles by the Myxobacterium Myxococcus xanthus,
ChemBioChem, 2004, 5, 6, 778-787, https://doi.org/10.1002/cbic.200300813
. [all data]
Flamini, Luigi Cioni, et al., 2004
Flamini, G.; Luigi Cioni, P.; Morelli, I.,
Essential oils of Galeopsis pubescens and G. tetrahit from Tuscany (Italy),
Flavour Fragr. J., 2004, 19, 4, 327-329, https://doi.org/10.1002/ffj.1307
. [all data]
Javidnia, Miri, et al., 2004
Javidnia, K.; Miri, R.; Kamalinejad, M.; Sarkarzadeh, H.; Jamalian, A.,
Chemical composition of the essential oils of Anthemis altissima L. grown in Iran,
Flavour Fragr. J., 2004, 19, 3, 213-216, https://doi.org/10.1002/ffj.1277
. [all data]
Javidnia, Miri, et al., 2004, 2
Javidnia, K.; Miri, R.; Sadeghpour, H.,
Composition of the volatile oil of Achillea wilhelmsii C. Koch from Iran,
DARU, 2004, 12, 2, 63-66, retrieved from http://www1.tums.ac.ir/daru/. [all data]
Pino, Marbot, et al., 2004
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. Perry],
Flavour Fragr. J., 2004, 19, 1, 32-35, https://doi.org/10.1002/ffj.1269
. [all data]
Bader, Caponi, et al., 2003
Bader, A.; Caponi, C.; Cioni, P.L.; Flamini, G.; Morelli, I.,
Composition of the essential oil of Ballota undulata, B. nigra ssp. foetida and B. saxatilis,
Flavour Fragr. J., 2003, 18, 6, 502-504, https://doi.org/10.1002/ffj.1257
. [all data]
Salido, Altarejos, et al., 2003
Salido, S.; Altarejos, J.; Nogueras, M.; Sánchez, A.; Luque, P.,
Chemical composition and seasonal variations of rosemary oil from Southern Spain,
J. Essent. Oil Res., 2003, 15, 1, 10-14, https://doi.org/10.1080/10412905.2003.9712248
. [all data]
Javidnia, Miri, et al., 2002
Javidnia, K.; Miri, R.; Safavi, F.; Azarpira, A.; Shafiee, A.,
Composition of the essential oil of Nepeta persica Boiss from Iran,
Flavour Fragr. J., 2002, 17, 1, 20-22, https://doi.org/10.1002/ffj.1023
. [all data]
Miri, Ramezani, et al., 2002
Miri, R.; Ramezani, M.; Javidnia, K.; Ahmadi, L.,
Composition of the volatile oil of Thymus transcaspicus Klokov from Iran,
Flavour Fragr. J., 2002, 17, 4, 245-246, https://doi.org/10.1002/ffj.1104
. [all data]
Shellie, Mondello, et al., 2002
Shellie, R.; Mondello, L.; Marriott, P.; Dugo, G.,
Characterisation of lavender essential oils by using gas chromatography-mass spectrometry with correlation of linear retention indices and comparison with comprehensive two-dimensional gas chromatography,
J. Chromatogr. A, 2002, 970, 1-2, 225-234, https://doi.org/10.1016/S0021-9673(02)00653-2
. [all data]
Aligiannis, Kalpoutzakis, et al., 2001
Aligiannis, N.; Kalpoutzakis, E.; Mitaku, S.; Chinou, I.B.,
Composition and antimicrobial activity of the essential oils of two Origanum species,
J. Agric. Food Chem., 2001, 49, 9, 4168-4170, https://doi.org/10.1021/jf001494m
. [all data]
Skaltsa, Mavrommati, et al., 2001
Skaltsa, H.D.; Mavrommati, A.; Constantinidis, T.,
A chemotaxonomic investigation of volatile constituents in Stachys subsect. Swainsonianeae (Labiatae),
Phytochemistry, 2001, 57, 2, 235-244, https://doi.org/10.1016/S0031-9422(01)00003-6
. [all data]
Specht and Baltes, 1994
Specht, K.; Baltes, W.,
Identification of volatile flavor compounds with high aroma values from shallow-fried beef,
J. Agric. Food Chem., 1994, 42, 10, 2246-2253, https://doi.org/10.1021/jf00046a031
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Hendriks and Bruins, 1983
Hendriks, H.; Bruins, A.P.,
A tentative identification of components in the essential oil of Cannabis sativa L. by a combination of gas chromatography negative ion chemical ionization mass spectrometry and retention indices,
Biomed. Mass Spectrom., 1983, 10, 6, 377-381, https://doi.org/10.1002/bms.1200100607
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz 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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