Hexadecanoic acid, methyl ester

Formula: C₁₇H₃₄O₂
Molecular weight: 270.4507
IUPAC Standard InChI: InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3
IUPAC Standard InChIKey: FLIACVVOZYBSBS-UHFFFAOYSA-N
CAS Registry Number: 112-39-0
Chemical structure:
This structure is also available as a 2d Mol file
Other names: Palmitic acid, methyl ester; n-Hexadecanoic acid methyl ester; Metholene 2216; Methyl hexadecanoate; Methyl n-hexadecanoate; Methyl palmitate; Uniphat A60; Emery 2216; Radia 7120; Acide hexadecanoique methyl ester
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Van Den Dool and Kratz RI, non-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-5	DB-5	DB-5	DB-5	HP-5MS
Column length (m)	30.	25.	30.	30.	30.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.32	0.32	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	50.	60.	40.	40.	80.
T_end (C)	250.	200.	250.	250.	300.
Heat rate (K/min)	4.	2.	5.	5.	4.
Initial hold (min)	4.		2.	2.
Final hold (min)	10.	60.	5.	5.
I	1926.	1933.	1915.	1916.	1928.1
Reference	Quijano, Salamanca, et al., 2007	Rout, Rao, et al., 2007	Wu, Zorn, et al., 2007	Wu, Zorn, et al., 2007	Zeng, Zhao, et al., 2007
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	SPB-1	DB-5	SPB-1	HP-5MS
Column length (m)	30.	30.	30.	30.	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	0.25	0.25	0.25
T_start (C)	60.	50.	50.	50.	60.
T_end (C)	220.	250.	250.	250.	280.
Heat rate (K/min)	3.	5.	5.	5.	4.
Initial hold (min)		3.	3.	3.	5.
Final hold (min)		15.	15.	15.
I	1927.	1908.	1910.	1909.	1926.
Reference	Bastos, Ishimoto, et al., 2006	Blagojevic, Radulovic, et al., 2006	Blagojevic, Radulovic, et al., 2006	Radulovic, Mananjarasoa, et al., 2006	Saroglou, Dorizas, et al., 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5MS	HP-5	HP-5MS	DB-5	HP-5MS
Column length (m)	30.	30.	30.	30.	30.
Carrier gas	H2	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.32	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	50.	60.	60.	40.	80.
T_end (C)	285.	260.	250.	250.	290.
Heat rate (K/min)	4.3	3.	4.	5.	2.
Initial hold (min)			2.	2.
Final hold (min)			20.	5.
I	1920.	1926.	1926.	1916.	1927.
Reference	Vujisic L., Vuckovic I., et al., 2006	Javidnia, Miri, et al., 2005	Pino, Mesa, et al., 2005	Wu, Zorn, et al., 2005	Zhao, Liang, et al., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5MS	HP-5MS	SPB-5	SPB-5	SPB-5
Column length (m)	30.	30.	30.	30.	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	0.25	0.25
T_start (C)	80.	80.	60.	60.	60.
T_end (C)	290.	290.	250.	250.	250.
Heat rate (K/min)	4.	6.	4.	4.	4.
Initial hold (min)			2.	2.	2.
Final hold (min)			20.	20.	20.
I	1927.3	1927.7	1926.	1927.	1927.
Reference	Zhao, Liang, et al., 2005	Zhao, Liang, et al., 2005	Píno, Marbot, et al., 2004	Pino, Marbot, et al., 2004	Pino, Marbot, et al., 2004, 2
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-1	Optima 5	HP-5	SPB-5	HP-1
Column length (m)	50.	25.	30.	30.	30.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.2	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.33	0.25	0.25	0.25	0.33
T_start (C)	60.	60.	60.	60.	40.
T_end (C)	250.	280.	280.	250.	260.
Heat rate (K/min)	2.	3.	3.	4.	2.
Initial hold (min)	5.			2.	5.
Final hold (min)	20.	20.		20.	20.
I	1898.	1910.	1927.	1926.	1924.
Reference	Cavalli, Fernandez, et al., 2003	Chosson, Vérité, et al., 2003	Fokialakis, Melliou, et al., 2003	Pino, Marbot, et al., 2003	Senatore, Rigano, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SPB-5	HP-5MS	BPX-5	BPX-5	HP-5MS
Column length (m)	30.	30.	50.	50.	30.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.32	0.32	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	60.	50.	35.	35.	60.
T_end (C)	250.	250.	250.	250.	280.
Heat rate (K/min)	4.	5.	4.	4.	4.
Initial hold (min)	2.	2.	3.	3.	5.
Final hold (min)	20.	5.	10.	10.
I	1926.	1925.	1920.	1929.	1926.
Reference	Pino, Marbot, et al., 2002	Shang, Hu, et al., 2002	Oruna-Concha, Duckham, et al., 2001	Oruna-Concha, Duckham, et al., 2001	Skaltsa, Mavrommati, et al., 2001
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	Ultra-1	BP-1
Column length (m)	30.	30.	30.	25.	12.
Carrier gas					H2
Substrate
Column diameter (mm)	0.2	0.2	0.2	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.52
T_start (C)	50.	50.	50.	35.	40.
T_end (C)	300.	300.	300.	320.	240.
Heat rate (K/min)	5.	5.	5.	15.	4.
Initial hold (min)	2.	2.	2.		2.
Final hold (min)	5.	5.	5.	10.	75.
I	1907.	1907.	1908.	1908.78	1909.
Reference	Johnson, Urso, et al., 1997	Johnson, Urso, et al., 1997	Johnson, Urso, et al., 1997	Richmond and Pombo-Villar, 1997	Tan, Wilkins, et al., 1989
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	OV-1	Ultra-1	SP-2100	SP-2100	SP-2100
Column length (m)	25.	12.5
Carrier gas	He	He	H2	H2	H2
Substrate
Column diameter (mm)	0.32	0.20
Phase thickness (μm)		0.11
T_start (C)	40.	120.	170.	170.	170.
T_end (C)	280.	325.
Heat rate (K/min)	8.	5.	2.	4.	6.
Initial hold (min)
Final hold (min)	10.	5.
I	1904.	1905.	1907.32	1908.17	1908.87
Reference	Tan, Holland, et al., 1988	Tokuda, Saitoh, et al., 1988	Podmaniczky, Szepesy, et al., 1986	Podmaniczky, Szepesy, et al., 1986	Podmaniczky, Szepesy, et al., 1986
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SP-2100	SP-2100	SP-2100	CP Sil 5 CB	DB-5
Column length (m)					30.
Carrier gas	H2	H2	H2	H2	He
Substrate
Column diameter (mm)					0.26
Phase thickness (μm)					0.25
T_start (C)	170.	170.	170.	170.	50.
T_end (C)					300.
Heat rate (K/min)	2.	4.	6.	4.	6.
Initial hold (min)					4.
Final hold (min)					20.
I	1915.75	1909.61	1914.72	1908.65	1926.
Reference	Podmaniczky, Szepesy, et al., 1986	Podmaniczky, Szepesy, et al., 1986	Podmaniczky, Szepesy, et al., 1986	Podmaniczky, Szepesy, et al., 1986	Rostad and Pereira, 1986
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Packed
Active phase	SE-30
Column length (m)
Carrier gas
Substrate	Celite
Column diameter (mm)
Phase thickness (μm)
T_start (C)	75.
T_end (C)	228.
Heat rate (K/min)
Initial hold (min)
Final hold (min)
I	1911.
Reference	van den Dool and Kratz, 1963
Comment	MSDC-RI

References

Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, Notes

Quijano, Salamanca, et al., 2007
Quijano, C.E.; Salamanca, G.; Pino, J.A., Aroma volatile constituents of Colombian varieties of mango (Mangifera indica L.), Flavour Fragr. J., 2007, 22, 5, 401-406, https://doi.org/10.1002/ffj.1812 . [all data]

Rout, Rao, et al., 2007
Rout, P.K.; Rao, Y.R.; Sree., A.; Naik, S.N., Composition of essential oil, concrete, absolute, wax and headspace volatiles of Murrarya paniculata (Linn.) Jack flowers, Flavour Fragr. J., 2007, 22, 5, 352-357, https://doi.org/10.1002/ffj.1804 . [all data]

Wu, Zorn, et al., 2007
Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Volatiles from submerged and surface-cultured beefsteak fungus, Fistulina hepatica, Flavour Fragr. J., 2007, 22, 1, 53-60, https://doi.org/10.1002/ffj.1758 . [all data]

Zeng, Zhao, et al., 2007
Zeng, Y.-X.; Zhao, C.-X.; Liang, Y.-Z.; Yang, H.; Fang, H.-Z.; Yi, L.-Z.; Zeng, Z.-D., Comparative analysis of volatile components from Clematis species growing in China, Anal. Chim. Acta., 2007, 595, 1-2, 328-339, https://doi.org/10.1016/j.aca.2006.12.022 . [all data]

Bastos, Ishimoto, et al., 2006
Bastos, D.H.M.; Ishimoto, E.; Marques, M.O.M.; Ferri, A.F.; Torres, E.A.F.S., Essential oil and antioxidant activity of green mate and mate tea (Ilex paraguariensis) infusions, J. Food Comp. Anal., 2006, 19, 6-7, 538-543, https://doi.org/10.1016/j.jfca.2005.03.002 . [all data]

Blagojevic, Radulovic, et al., 2006
Blagojevic, P.; Radulovic, N.; Palic, R.; Stojanovic, G., Chemical composition of the essential oils of Serbian wild-growing Srtemisia absinthium and Artemisia vulgaris, J. Agric. Food Chem., 2006, 54, 13, 4780-4789, https://doi.org/10.1021/jf060123o . [all data]

Radulovic, Mananjarasoa, et al., 2006
Radulovic, N.; Mananjarasoa, E.; Harinantenaina, L.; Yoshinori, A., Essential oil composition of four Croton species from Madagascar and their chemotaxonomy, Biochem. Syst. Ecol., 2006, 34, 8, 648-653, https://doi.org/10.1016/j.bse.2006.02.005 . [all data]

Saroglou, Dorizas, et al., 2006
Saroglou, V.; Dorizas, N.; Kypriotakis, Z.; Skaltsa, H.D., Analysis of the essential oil composition of eight Anthemis species from Greece, J. Chromatogr. A, 2006, 1104, 1-2, 313-322, https://doi.org/10.1016/j.chroma.2005.11.087 . [all data]

Vujisic L., Vuckovic I., et al., 2006
Vujisic L.; Vuckovic I.; Tesevic V.; Dokovic D.; Ristic M.S.; Janackovic P.; Milosavljevic S., Comparative examination of the essential oils of Anthemis ruthenica and A-arvensis wild-growing in Serbia, Flavour Fragr. J., 2006, 21, 3, 458-461, https://doi.org/10.1002/ffj.1681 . [all data]

Javidnia, Miri, et al., 2005
Javidnia, K.; Miri, R.; Kamalinejad, M.; Edraki, N., Chemical composition of Ferula persica Wild. essential oil from Iran, Flavour Fragr. J., 2005, 20, 6, 605-606, https://doi.org/10.1002/ffj.1496 . [all data]

Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633 . [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]

Zhao, Liang, et al., 2005
Zhao, C.-X.; Liang, Y.-Z.; Fang, H.-Z.; Li, X.-N., Temperature-programmed retention indices for gas chromatography-mass spectroscopy analysis of plant essential oils, J. Chromatogr. A, 2005, 1096, 1-2, 76-85, https://doi.org/10.1016/j.chroma.2005.09.067 . [all data]

Píno, Marbot, et al., 2004
Píno, J.A.; Marbot, R.; Vázquez, C., Volatile components of the fruits of Vangueria madagascariensis J. F. Gmel. from Cuba, J. Essent. Oil Res., 2004, 16, 4, 302-304, https://doi.org/10.1080/10412905.2004.9698727 . [all data]

Pino, Marbot, et al., 2004
Pino, J.A.; Marbot, R.; Vazquez, C., Volatile components of tamarind (Tamarindus indica L.) grown in Cuba, J. Essent. Oil Res., 2004, 16, 4, 318-320, https://doi.org/10.1080/10412905.2004.9698731 . [all data]

Pino, Marbot, et al., 2004, 2
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]

Cavalli, Fernandez, et al., 2003
Cavalli, J.-F.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Comparison of static headspace, headspace solid phase microextraction, headspace sorptive extraction, and direct thermal desorption techniques on chemical composition of French olive oils, J. Agric. Food Chem., 2003, 51, 26, 7709-7716, https://doi.org/10.1021/jf034834n . [all data]

Chosson, Vérité, et al., 2003
Chosson, E.; Vérité, P.; Blanckaert, A.; Seguin, E.; Litaudon, M.; Sévenet, T., Non polar compounds from the bark of Sarcomelicope follicularis, Biochem. Syst. Ecol., 2003, 31, 10, 1185-1188, https://doi.org/10.1016/S0305-1978(03)00065-6 . [all data]

Fokialakis, Melliou, et al., 2003
Fokialakis, N.; Melliou, E.; Magiatis, P.; Harvala, C.; Mitaku, S., Composition of the steam volatiles of six Euphorbia spp. from Greece, Flavour Fragr. J., 2003, 18, 1, 39-42, https://doi.org/10.1002/ffj.1148 . [all data]

Pino, Marbot, et al., 2003
Pino, J.; Marbot, R.; Rosado, A.; Vázquez, C., Volatile constituents of fruits of Garcinia dulcis Kurz. from Cuba, Flavour Fragr. J., 2003, 18, 4, 271-274, https://doi.org/10.1002/ffj.1187 . [all data]

Senatore, Rigano, et al., 2003
Senatore, F.; Rigano, D.; de Fusco, R.; Bruno, M., Volatile components of Centaurea cineraria L. subsp. umbrosa (lacaita) Pign. and Centaurea napifolia L. (Asteraceae), two species growing wild in Sicily, Flavour Fragr. J., 2003, 18, 3, 248-251, https://doi.org/10.1002/ffj.1179 . [all data]

Pino, Marbot, et al., 2002
Pino, J.; Marbot, R.; Rosado, A., Volatile constituents of star apple (Chrysophyllum cainito L.) from Cuba, Flavour Fragr. J., 2002, 17, 5, 401-403, https://doi.org/10.1002/ffj.1116 . [all data]

Shang, Hu, et al., 2002
Shang, C.; Hu, Y.; Deng, C.; Hu, K., Rapid determination of volatile constituents of Michelia alba flowers by gas chromatography-mass spectrometry with solid-phase microextraction, J. Chromatogr. A, 2002, 942, 1-2, 283-288, https://doi.org/10.1016/S0021-9673(01)01382-6 . [all data]

Oruna-Concha, Duckham, et al., 2001
Oruna-Concha, M.J.; Duckham, S.C.; Ames, J.M., Comparison of volatile compounds isolated from the skin and flesh of four potato cultivars after baking, J. Agric. Food Chem., 2001, 49, 5, 2414-2421, https://doi.org/10.1021/jf0012345 . [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]

Johnson, Urso, et al., 1997
Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 - Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27. [all data]

Richmond and Pombo-Villar, 1997
Richmond, R.; Pombo-Villar, E., Short communication. Gas chromatography-mass spectrometry coupled with pseudo-Sadtler retention indices, for the identification of components in the essential oil of Curcuma longa L., J. Chromatogr. A, 1997, 760, 2, 303-308, https://doi.org/10.1016/S0021-9673(96)00802-3 . [all data]

Tan, Wilkins, et al., 1989
Tan, S.T.; Wilkins, A.L.; Holland, P.T.; McGhie, T.K., Extractives from New Zealand unifloral honeys. 2. Degraded carotenoids and other substances from heather honey, J. Agric. Food Chem., 1989, 37, 5, 1217-1221, https://doi.org/10.1021/jf00089a004 . [all data]

Tan, Holland, et al., 1988
Tan, S.-T.; Holland, P.T.; Wilkins, A.L.; Molan, P.C., Extractives from New Zealand honeys. 1. White clovers, manuka, and kanuka unifloral honeys, J. Agric. Food Chem., 1988, 36, 3, 453-460, https://doi.org/10.1021/jf00081a012 . [all data]

Tokuda, Saitoh, et al., 1988
Tokuda, H.; Saitoh, E.; Kimura, Y.; Takano, S., Automated analysis of various compounds with a wide range of boiling points by capillary gas chromatgraphy based on retention indices, J. Chromatogr., 1988, 454, 109-120, https://doi.org/10.1016/S0021-9673(00)88606-9 . [all data]

Podmaniczky, Szepesy, et al., 1986
Podmaniczky, L.; Szepesy, L.; Lakszner, K.; Schomburg, G., Determination of Retention Indices in LPTGC, Chromatographia, 1986, 21, 7, 387-391, https://doi.org/10.1007/BF02346137 . [all data]

Rostad and Pereira, 1986
Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 6, 328-334, https://doi.org/10.1002/jhrc.1240090603 . [all data]

van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X . [all data]

Notes

Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, References

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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