5-Hepten-2-one, 6-methyl-

Formula: C₈H₁₄O
Molecular weight: 126.1962
IUPAC Standard InChI: InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
IUPAC Standard InChIKey: UHEPJGULSIKKTP-UHFFFAOYSA-N
CAS Registry Number: 110-93-0
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: 6-Methyl-5-heptene-2-one; 6-Methyl-5-hepten-2-one; 2-Methyl-2-hepten-6-one; 6-Methyl hept-5-en-2-one; Sulcatone; NSC 15294; Prenylacetone; 129085-68-3; Methyl heptenone; 2-methyl-6-heptenone; methyl-5-hepten-2-one; 2-methylhept-2-en-6-one; 6-Methyl hept-5-ene-2-one; (E)-6-methylhept-5-en-2-one; 6-methyI-5-hepten-2-one
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Normal alkane RI, polar column, temperature ramp

Go To: Top, References, Notes

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-Innowax	DB-FFAP	VF-Wax MS	BP-20	CP Wax 52 CB
Column length (m)	60.	30.	60.		30.
Carrier gas	Helium	Helium	Helium	Nitrogen	Helium
Substrate
Column diameter (mm)	0.25	0.32	0.25		0.32
Phase thickness (μm)	0.25	0.25	0.25		0.50
T_start (C)	60.	50.	60.	60.	40.
T_end (C)	220.	250.	220.	200.	230.
Heat rate (K/min)	3.	4.	3.	5.	4.
Initial hold (min)	1.	4.	5.		2.
Final hold (min)	5.	5.	25.		15.
I	1343.	1339.	1338.	1330.	1343.
Reference	Feng, Zhuang, et al., 2011	Osorio, Carriazo, et al., 2011	Duarte, Dias, et al., 2010	Mishra, Chaudhary, et al., 2010	Birtic, Ginies, et al., 2009
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	CP-Wax	BP-20	DB-Wax	DB-Wax	DB-Wax
Column length (m)	60.	50.	30.	30.	30.
Carrier gas	Helium	Helium	Helium	Helium	Helium
Substrate
Column diameter (mm)	0.25	0.22	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	50.	60.	60.	60.	60.
T_end (C)	230.	220.	200.	200.	200.
Heat rate (K/min)	6.	2.	8.	8.	8.
Initial hold (min)	2.		3.	3.	3.
Final hold (min)	15.	20.	9.5	9.5	9.5
I	1340.	1343.	1339.	1347.	1359.
Reference	Mo, Fan, et al., 2009	Ottavioli, Bighelli, et al., 2009	Rochat, Egger, et al., 2009	Rochat, Egger, et al., 2009	Rochat, Egger, et al., 2009
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	Innowax	DB-Wax	PEG-20M	CP-Wax 52CB
Column length (m)	30.	30.	30.	60.	30.
Carrier gas	Helium	Helium	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.32	0.25	0.32
Phase thickness (μm)	0.25	0.25	0.5	0.25	0.25
T_start (C)	60.	40.	40.	90.	40.
T_end (C)	200.	250.	240.	225.	220.
Heat rate (K/min)	8.	6.	5.	3.	3.
Initial hold (min)	3.	1.			1.
Final hold (min)	9.5	4.		15.	2.
I	1365.	1344.	1346.	1344.	1340.
Reference	Rochat, Egger, et al., 2009	Seo, Kim, et al., 2009	Dury-Brun, Fournier, et al., 2007	Gil A., Van Baren C.M., et al., 2007	Hymete, Rohloff, et al., 2007
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BP-20	BP-20	Supelcowax-10	DB-Wax	DB-Wax
Column length (m)	30.	30.	30.	30.	60.
Carrier gas	He	He	He	He	N2
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	70.	70.	40.	40.	70.
T_end (C)	220.	220.	250.	230.	230.
Heat rate (K/min)	4.	4.	3.	4.	2.
Initial hold (min)	4.	4.	5.	2.	2.
Final hold (min)	5.	5.	10.	5.	20.
I	1347.	1347.	1312.	1330.	1343.
Reference	Rawat, Gulati, et al., 2007	Rawat, Gulati, et al., 2007	Vichi, Riu-Aumatell, et al., 2007	Xu, Fan, et al., 2007	Choi, 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	Supelcowax-10	Innowax	Innowax	DB-Wax
Column length (m)	60.	30.	50.	60.	30.
Carrier gas		He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.2	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.5	0.25	0.25
T_start (C)	70.	50.	60.	60.	50.
T_end (C)	230.	250.	250.	240.	180.
Heat rate (K/min)	2.	4.	2.	5.	3.
Initial hold (min)	2.	1.
Final hold (min)	20.	10.	60.	30.	40.
I	1340.	1355.	1347.	1340.	1329.
Reference	Sawamura, Onishi, et al., 2006	Wong, Sivasothy, et al., 2006	Bendimerad and Bendiab, 2005	Joichi, Yomogida, et al., 2005	Lee, Umano, et al., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	CP-Wax 52CB	Supelcowax-10	ZB-Wax	ZB-Wax	ZB-Wax
Column length (m)	30.	30.	30.	30.	30.
Carrier gas	He	He	Helium	Helium	He
Substrate
Column diameter (mm)	0.32	0.25	0.32	0.32	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	40.	50.	40.	40.	40.
T_end (C)	220.	220.	250.	250.	250.
Heat rate (K/min)	4.	4.	5.	5.	5.
Initial hold (min)	1.	3.	2.	2.	2.
Final hold (min)		30.	5.	5.	10.
I	1332.	1336.	1317.	1319.	1317.
Reference	Rohloff and Bones, 2005	Wong and Tan, 2005	N/A	N/A	Wu, Krings, et al., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	DB-Wax	Innowax FSC	DB-Wax	DB-Wax
Column length (m)	60.	60.	60.	60.	60.
Carrier gas		N2	Helium		Nitrogen
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.5	0.25		0.25	0.25
T_start (C)	35.	70.	60.	70.	70.
T_end (C)	240.	230.	220.	230.	230.
Heat rate (K/min)	4.	2.	4.	2.	2.
Initial hold (min)	5.	2.	10.	2.	2.
Final hold (min)	10.	20.		20.
I	1375.	1342.	1348.	1357.	1357.
Reference	Chida, Sone, et al., 2004	Choi, 2004	Lourens, Reddy, et al., 2004	Sawamura, Son, et al., 2004	Sawamura, Sou, et al., 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	TC-Wax	DB-Wax	Innowax	Supelcowax-10
Column length (m)	60.	60.	60.	60.	30.
Carrier gas	H2		Helium	He	He
Substrate
Column diameter (mm)	0.32	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25				0.25
T_start (C)	40.	80.	70.	60.	40.
T_end (C)	230.	240.	210.	220.	200.
Heat rate (K/min)	4.	3.	2.	4.	3.
Initial hold (min)	5.			10.	10.
Final hold (min)	25.		60.	10.
I	1341.	1345.	1342.	1348.	1337.
Reference	Dregus and Engel, 2003	Miyazawa, Yamafuji, et al., 2003	Mookdasanit, Tamura, et al., 2003	Suleimenov, Atazharova, et al., 2003	Vichi, Castellote, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Supelcowax-10	DB-Wax	RTX-Wax	DB-Wax	DB-Wax
Column length (m)	30.	30.	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	0.5		0.25
T_start (C)	40.	40.	40.	60.	40.
T_end (C)	200.	250.	180.	180.	200.
Heat rate (K/min)	3.	8.	5.	3.	2.
Initial hold (min)	10.	5.	5.	4.	2.
Final hold (min)		5.	20.
I	1332.	1329.	1358.	1344.	1336.
Reference	Vichi, Pizzale, et al., 2003	Fu, Yoon, et al., 2002	Galindo-Cuspinera, Lubran, et al., 2002	Ito, Sugimoto, et al., 2002	Umano, Hagi, et al., 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	DB-Wax	PEG-20M	CP-Wax 52CB	Supelcowax-10
Column length (m)	60.	30.	50.	50.	60.
Carrier gas	He	Helium	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.2	0.30	0.25
Phase thickness (μm)	0.25	0.25		0.25	0.25
T_start (C)	45.	25.	70.	40.	35.
T_end (C)	240.	220.	250.	220.	200.
Heat rate (K/min)	3.	4.	2.	3.	4.
Initial hold (min)				5.	10.
Final hold (min)		30.
I	1336.	1335.	1338.	1335.	1368.
Reference	Christoph, 2001	Duque, Bonilla, et al., 2001	Orav, Kailas, et al., 2001	Chagonda, Makanda, et al., 2000	Girard and Durance, 2000
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-Wax	DB-Wax	PEG-20M	Innowax	DB-Wax
Column length (m)	60.	60.	60.	60.	60.
Carrier gas	Nitrogen	He	N2	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
T_start (C)	40.	40.	70.	60.	60.
T_end (C)	200.	200.	220.	220.	240.
Heat rate (K/min)	2.	2.	3.		4.
Initial hold (min)	10.	2.		10.
Final hold (min)
I	1343.	1335.	1340.	1348.	1335.
Reference	Tamura, Boonbumrung, et al., 2000	Umano, Hagi, et al., 2000	Hirose, Joichi, et al., 1999	Kaya, Baser, et al., 1999	Ngassoum, Yonkeu, et al., 1999
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	CP-Wax 52CB	PEG-20M	PEG-20M	TC-Wax	Supelcowax-10
Column length (m)	25.	60.	60.	60.	60.
Carrier gas	He	He			He
Substrate
Column diameter (mm)	0.32	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.2				0.25
T_start (C)	60.	70.	70.	80.	40.
T_end (C)	240.	210.	220.	240.	200.
Heat rate (K/min)	6.	3.	3.	3.	3.
Initial hold (min)	2.			5.	3.
Final hold (min)	10.				30.
I	1328.	1340.	1340.	1338.	1340.
Reference	Chisowa, Hall, et al., 1998	Awano, Honda, et al., 1997	Awano, Ichikawa, et al., 1997	Shuichi, Masazumi, et al., 1996	Wong and Lai, 1996
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Carbowax 20M	PEG-20M	PEG-20M	DB-Wax	Carbowax 20M
Column length (m)	60.	50.	50.	60.	50.
Carrier gas		He	He		He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)		0.15	0.15
T_start (C)	60.	60.	60.	60.	60.
T_end (C)	180.	180.	180.	220.	180.
Heat rate (K/min)	2.	2.	2.	3.	2.
Initial hold (min)	4.	4.	4.	4.	4.
Final hold (min)
I	1320.	1303.	1308.	1363.	1320.
Reference	Kawakami, Ganguly, et al., 1995	Togari, Kobayashi, et al., 1995	Togari, Kobayashi, et al., 1995	Chung, Eiserich, et al., 1993	Kawakami, Kobayashi, et al., 1993
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Carbowax 20M	DB-Wax	Carbowax 20M	Carbowax 20M	Carbowax 20M
Column length (m)	50.	60.	40.	150.	150.
Carrier gas	He
Substrate
Column diameter (mm)	0.25	0.32	0.4	0.64	0.64
Phase thickness (μm)
T_start (C)	60.	50.	50.	50.	50.
T_end (C)	180.	230.	170.	170.	170.
Heat rate (K/min)	2.	4.	4.	1.	1.
Initial hold (min)	4.		10.	30.	30.
Final hold (min)		10.
I	1320.	1332.	1327.	1340.	1340.
Reference	Kawakami and Kobayashi, 1991	Binder, Turner, et al., 1990	Kanasawud and Crouzet, 1990	Buttery, Parker, et al., 1981	Buttery and Kamm, 1980
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

References

Go To: Top, Normal alkane RI, polar column, temperature ramp, Notes

Feng, Zhuang, et al., 2011
Feng, T.; Zhuang, H.; Ye, R.; Jin, Z.; Xu, X.; Xie, Z., Analysis of volatile compounds of Mesona Blumes gum/rice extrudates via GC-MS and electronic nose, Sensors and Actuators B: Chemical, 2011, 160, 1, 964-973, https://doi.org/10.1016/j.snb.2011.09.013 . [all data]

Osorio, Carriazo, et al., 2011
Osorio, C.; Carriazo, J.G.; Barbosa, H., Thermal and structural study of Guava (Psidium guajava L.) powders obtained by two dehydration methods, Quim. Nova, 2011, 34, 4, 636-640, https://doi.org/10.1590/S0100-40422011000400016 . [all data]

Duarte, Dias, et al., 2010
Duarte, W.F.; Dias, D.R.; Oliveira, J.M.; Teixeira, J.A.; de Almeida e Silva, J.B.; Schwan, R.F., Characterization of different fruit wines made from cacao,cupuassu, gabiroba, jaboticaba and umbu, Food Sci. Technol., 2010, 43, 1564-1572. [all data]

Mishra, Chaudhary, et al., 2010
Mishra, R.K.; Chaudhary, S.; Pandey, R.; Gupta, S.; Mallavarapu, G.R.; Kumar, S., Analysis of linalool content in the inflorescence (flower) essential oil and leaf oil of Lippia alba cultivar Kavach, J. Essen. Oil Res., 2010, 22, 1, 3-7, https://doi.org/10.1080/10412905.2010.9700253 . [all data]

Birtic, Ginies, et al., 2009
Birtic, S.; Ginies, C.; Causse, M.; Renard, C.M.G.C.; Page, D., Changes in volatiles and glycosides during fruit maturartion of two contrasted tomato (Solanum lycopersicum) lines, J. Agric. Food Chem., 2009, 57, 2, 591-598, https://doi.org/10.1021/jf8023062 . [all data]

Mo, Fan, et al., 2009
Mo, X.; Fan, W.; Xu, Y., Changes in volatile compounds of Chinese rice wine wheat qu during fermentation and storage, J. of the Institute of Brewing, 2009, 115, 4, 300-307, https://doi.org/10.1002/j.2050-0416.2009.tb00385.x . [all data]

Ottavioli, Bighelli, et al., 2009
Ottavioli, J.; Bighelli, A.; Casanova, J.; Bang, B.T.; Y., GC (retention indices), GC-MS, and 13C NMR of two citral-rich Cymbopogon leaf oils: C. Flexuosus and C. tortilis, Spectroscopy Lett., 2009, 42, 8, 506-512, https://doi.org/10.1080/00387010903022350 . [all data]

Rochat, Egger, et al., 2009
Rochat, S.; Egger, J.; Chaintreau, A., Strategy for the identification of key odorants: application to shrimp aroma, J. Chromatogr. A, 2009, 1216, 36, 6424-6432, https://doi.org/10.1016/j.chroma.2009.07.014 . [all data]

Seo, Kim, et al., 2009
Seo, S.-M.; Kim, J.; Lee, S.-G.; Shin, C.-H.; Shin, S.-C.; Park, I.-K., Fumigant antitermitic activity of plant essential oils and components from Aiowan (Trachyspermum ammi), Allspice (Pimenta dioica), Caraway (Carum carvi), Dill (Anethum graveolens), Geranium (Pelargonium graveolens), and Litsea (Litsea cubeba( oils against Japanese termite (Reticulitermes speratus Kolbe), J. Agric. Food Chem., 2009, 57, 15, 6596-6602. [all data]

Dury-Brun, Fournier, et al., 2007
Dury-Brun, C.; Fournier, N.; Pernin, K.; Guichard, E.; Voilley, A., A new approach to studying sponge cake aroma after storage in treated paper and plastic packaging by direct gas chromatography?olfactometry (D-GC-O), Flavour Fragr. J., 2007, 22, 4, 255-264, https://doi.org/10.1002/ffj.1788 . [all data]

Gil A., Van Baren C.M., et al., 2007
Gil A.; Van Baren C.M.; Lira P.M.D.L.; Bandoni A.L., Identification of the genotype from the content and composition of the essential oil of lemon verbena (Aloysia citriodora Palau), J. Agric. Food Chem., 2007, 55, 21, 8664-8669, https://doi.org/10.1021/jf0708387 . [all data]

Hymete, Rohloff, et al., 2007
Hymete, A.; Rohloff, J.; Iversen, T.-H.; Kjosen, H., Volatile constituents of the roots of Echinops kebericho Mesfin, Flavour Fragr. J., 2007, 22, 1, 35-38, https://doi.org/10.1002/ffj.1746 . [all data]

Rawat, Gulati, et al., 2007
Rawat, R.; Gulati, A.; Babu, G.D.K.; Acharya, R.; Kaul, V.K.; Singh, B., Characterization of volatile components of Kangra orthodox black tea by gas chromatography-mass spectrometry, Food Chem., 2007, 105, 1, 229-235, https://doi.org/10.1016/j.foodchem.2007.03.071 . [all data]

Vichi, Riu-Aumatell, et al., 2007
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Xu, Fan, et al., 2007
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Choi, 2006
Choi, H.-S., Headspace analyses of fresh leaves and stems of Angelica gigas Nakai, a Korean medicinal herb, Flavour Fragr. J., 2006, 21, 4, 604-608, https://doi.org/10.1002/ffj.1602 . [all data]

Sawamura, Onishi, et al., 2006
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Wong, Sivasothy, et al., 2006
Wong, K.C.; Sivasothy, Y.; Boey, P.L., Essential oil of Elettariopsis elan C.K. Lim, Flavour Fragr. J., 2006, 21, 3, 562-564, https://doi.org/10.1002/ffj.1654 . [all data]

Bendimerad and Bendiab, 2005
Bendimerad, N.; Bendiab, S.A.T., Composition and antibacterial activity of Pseudocytisus integrifolius (Salisb.) essential oil from Algeria, J. Agric. Food Chem., 2005, 53, 8, 2947-2952, https://doi.org/10.1021/jf047937u . [all data]

Joichi, Yomogida, et al., 2005
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Lee, Umano, et al., 2005
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Rohloff and Bones, 2005
Rohloff, J.; Bones, A.M., Volatile profiling of Arabidopsis thaliana - Putative olfactory compounds in plant communication, Phytochemistry, 2005, 66, 16, 1941-1955, https://doi.org/10.1016/j.phytochem.2005.06.021 . [all data]

Wong and Tan, 2005
Wong, K.C.; Tan, C.H., Volatile constituents of the flowers of Clerodendron fragrans (Vent.) R. Br., Flavour Fragr. J., 2005, 20, 4, 429-430, https://doi.org/10.1002/ffj.1457 . [all data]

Wu, Krings, et al., 2005
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Christoph, 2001
Christoph, F., Chemische Zuzammensetzung und antimikrobielle Eigenschaften der ätherischen Öle von Leptospermum scoparium J. R. et G. Forst. und anderer Teebaumöle der Gattungen Kunzea, Leptospermum und Melaleuca unter besonderer Berücksichtigung von Handelsölen, Dissertation, University of Hamburg, Germany, 2001, 196. [all data]

Duque, Bonilla, et al., 2001
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Girard and Durance, 2000
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Kaya, Baser, et al., 1999
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Binder, R.G.; Turner, C.E.; Flath, R.A., Comparison of yellow starthistle volatiles from different plant parts, J. Agric. Food Chem., 1990, 38, 3, 764-767, https://doi.org/10.1021/jf00093a038 . [all data]

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Notes

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Symbols used in this document:

T_end Final temperature

T_start Initial temperature
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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