Pentadecanoic acid, methyl ester

Formula: C₁₆H₃₂O₂
Molecular weight: 256.4241
IUPAC Standard InChI: InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3-15H2,1-2H3
IUPAC Standard InChIKey: XIUXKAZJZFLLDQ-UHFFFAOYSA-N
CAS Registry Number: 7132-64-1
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: Methyl n-pentadecanoate; Methyl pentadecanoate; n-Pentadecanoic acid methyl ester; 25:0, Me ester
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Mass spectrum (electron ionization)

Go To: Top, Gas Chromatography, References, Notes

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

Spectrum

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Additional Data

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NIST MS number	352552

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Gas Chromatography

Go To: Top, Mass spectrum (electron ionization), References, Notes

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

Kovats' RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	CP Sil 5 CB	240.	1811.	Hanai and Hong, 1989	30. m/0.25 mm/0.25 μm
Capillary	DB-1	240.	1817.	Hanai and Hong, 1989	30. m/0.25 mm/0.25 μm
Capillary	SE-30	180.	1806.	Haken and Korhonen, 1984	N2; Column length: 25. m; Column diameter: 0.22 mm
Packed	SE-30	200.	1813.	Golovnya and Kuzmenko, 1977	He, Chromosorb W (80-100 mesh); Column length: 1.5 m
Packed	SE-30	200.	1813.	Golovnya, Uralets, et al., 1976	Gas Chrom Q (80-100 mesh); Column length: 1.5 m

Kovats' RI, polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	CP-Wax	240.	2107.	Hanai and Hong, 1989	25. m/0.25 mm/0.22 μm
Capillary	DB-Wax	240.	2138.	Hanai and Hong, 1989	25. m/0.25 mm/0.22 μm

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1820.	Wu, Zorn, et al., 2007	30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
Capillary	DB-5	1816.	Wu, Zorn, et al., 2007	30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
Capillary	DB-5	1814.	Wu, Zorn, et al., 2005	30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
Capillary	DB-1	1807.	Johnson, Urso, et al., 1997	30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
Capillary	DB-1	1807.	Johnson, Urso, et al., 1997	30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
Capillary	DB-1	1807.	Johnson, Urso, et al., 1997	30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
Capillary	BP-1	1808.	Tan, Wilkins, et al., 1989	H2, 40. C @ 2. min, 4. K/min, 240. C @ 75. min; Column length: 12. m
Capillary	DB-5	1826.	Rostad and Pereira, 1986	30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min

Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	VF-5MS	1824.5	Tret'yakov, 2008	30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	ZB-Wax	2108.	Wu, Zorn, et al., 2007	30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
Capillary	ZB-Wax	2102.	Wu, Zorn, et al., 2007	30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
Capillary	ZB-Wax	2108.	Wu, Zorn, et al., 2005	30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
Capillary	DB-Wax	2124.	Shiratsuchi, Shimoda, et al., 1994	60. m/0.25 mm/0.25 μm, 2. K/min, 230. C @ 60. min; T_start: 50. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	RTx-1	1808.	Dib, Bendahou, et al., 2010	60. m/0.22 mm/0.25 μm, Helium, 2. K/min, 230. C @ 35. min; T_start: 60. C
Capillary	BPX-5	1824.	Dickschat, Bode, et al., 2005	25. m/0.22 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min; T_end: 300. C
Capillary	HP-5	1812.	N/A	30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
Capillary	HP-5	1816.	N/A	30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
Capillary	HP-5	1820.	N/A	30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
Capillary	DB-5	1823.	da Camara, Shepherd, et al., 2002	30. m/0.25 mm/0.25 μm, He, 4. K/min; T_start: 40. C; T_end: 290. C
Capillary	Optima-1	1810.	Brun, Bessière, et al., 2001	25. m/0.20 mm/0.25 μm, He, 50. C @ 3. min, 3. K/min; T_end: 250. C
Capillary	HP-1	1807.	Amijee, Cheung, et al., 1996	12. m/0.22 mm/33. μm, He, 140. C @ 0.5 min, 20. K/min, 300. C @ 3. min
Capillary	DB-1	1805.	Guy and Vernin, 1996	He, 70. C @ 5. min, 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; T_end: 300. C
Capillary	DB-5	1827.	Wang, Jin, et al., 1992	30. m/0.25 mm/0.215 μm, N2, 50. C @ 4. min, 6. K/min, 300. C @ 20. min
Capillary	Ultra-1	1808.	Okumura, 1991	25. m/0.32 mm/0.25 μm, He, 3. K/min; T_start: 80. C; T_end: 260. C
Capillary	OV-101	1807.	Stern, Flath, et al., 1985	50. C @ 0.1 min, 4. K/min, 225. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm
Capillary	OV-101	1812.	Ehrhardt, Osterroht, et al., 1980	Hydrogen, 60. C @ 0.5 min, 4. K/min; Column length: 30. m; Column diameter: 0.35 mm; T_end: 270. C
Capillary	OV-101	1803.	Spiteller and Spiteller, 1979	He, 75. C @ 7. min, 2. K/min; Column length: 25. m; T_end: 280. C

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	RTx-1	1806.	Dib, Bendahou, et al., 2010	60. m/0.22 mm/0.25 μm, Helium; Program: not specified
Capillary	DB-5	1826.	Wang, Jin, et al., 1992	30. m/0.25 mm/0.215 μm, N2; Program: not specified
Capillary	DB-1	1805.	Kawai, Ishida, et al., 1991	60. m/0.25 mm/0.25 μm; Program: not specified
Capillary	DB-1	1808.	Kawai, Ishida, et al., 1991	60. m/0.25 mm/0.25 μm; Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	ZB-Wax	2102.	N/A	30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
Capillary	ZB-Wax	2102.	N/A	30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min
Capillary	ZB-Wax	2108.	N/A	30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type	Active phase	I	Reference	Comment
Capillary	Innowax	2099.	Noorizadeh, Farmany, et al., 2011	60. m/0.25 mm/0.33 μm; Program: not specified

Lee's RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-1	314.6	Johnson, Urso, et al., 1997	30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
Capillary	DB-1	314.6	Johnson, Urso, et al., 1997	30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
Capillary	DB-1	314.7	Johnson, Urso, et al., 1997	30. m/0.2 mm/0.25 μm, 50. C @ 2. min, 5. K/min, 300. C @ 5. min
Capillary	DB-5	305.43	Wang, Jin, et al., 1992	30. m/0.25 mm/0.215 μm, N2, 50. C @ 4. min, 6. K/min, 300. C @ 20. min
Capillary	DB-5	305.23	Rostad and Pereira, 1986	30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min

Lee's RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	305.23	Wang, Jin, et al., 1992	30. m/0.25 mm/0.215 μm, N2; Program: not specified

References

Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, Notes

Hanai and Hong, 1989
Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 1989, 12, 5, 327-332, https://doi.org/10.1002/jhrc.1240120517 . [all data]

Haken and Korhonen, 1984
Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXV. Capillary column studies of monochlorinated C₅-C₁8 n-carboxylic esters, J. Chromatogr., 1984, 298, 89-100, https://doi.org/10.1016/S0021-9673(01)92697-4 . [all data]

Golovnya and Kuzmenko, 1977
Golovnya, R.V.; Kuzmenko, T.E., Thermodynamic evaluation of the interaction of fatty acid methyl esters with polar and non-polar stationary phases, based on their retention indices, Chromatographia, 1977, 10, 9, 545-548, https://doi.org/10.1007/BF02262915 . [all data]

Golovnya, Uralets, et al., 1976
Golovnya, R.V.; Uralets, V.P.; Kuzmenko, T.E., Characterization of fatty acid methyl esters by gas chromatography on siloxane liquid phases, J. Chromatogr., 1976, 121, 1, 118-121, https://doi.org/10.1016/S0021-9673(00)82312-2 . [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]

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]

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]

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]

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]

Tret'yakov, 2008
Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2008. [all data]

Shiratsuchi, Shimoda, et al., 1994
Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Off-flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 1994, 42, 6, 1323-1327, https://doi.org/10.1021/jf00042a014 . [all data]

Dib, Bendahou, et al., 2010
Dib, M.A.; Bendahou, M.; Bendiabdellah, A.; Djabou, N.; Allali, H.; Tabti, B.; Paolini, J.; Costa, J., Partial chemical composition and antimicrobial activity of Daucus crinitus Desf. extracts, Grasas y Aceites, 2010, 61, 3, 271-278, https://doi.org/10.3989/gya.122609 . [all data]

Dickschat, Bode, et al., 2005
Dickschat, J.S.; Bode, H.B.; Kroppenstedt, R.M.; Müller, R.; Schulz, S., Biosynthesis of iso-fatty acids in myxobacteria, Org. Biomol. Chem., 2005, 3, 15, 2824-2831, https://doi.org/10.1039/b504889c . [all data]

da Camara, Shepherd, et al., 2002
da Camara, C.A.G.; Shepherd, S.L.K.; Joaquim, D.R.G., Análise químnica da cultura de tecidos do híbrido Clusia paralicola X Clusia weddelliana, Revista Brasileira de Farmacognosia, 2002, 12, 26-28, https://doi.org/10.1590/S0102-695X2002000300013 . [all data]

Brun, Bessière, et al., 2001
Brun, G.; Bessière, J.-M.; Dijoux-Franca, M.-G.; David, B.; Mariotte, A.-M., Volatile components of Catharanthus roseus (L.) G. Don (Apocynaceae), Flavour Fragr. J., 2001, 16, 2, 116-119, https://doi.org/10.1002/ffj.958 . [all data]

Amijee, Cheung, et al., 1996
Amijee, M.; Cheung, J.; Wells, R.J., Direct on-column derivatisation in gas chromatography. III. On-column benzylation reagents and the development of 3,5-bis(trifluoromethyl)benzyl-dimethylphenylammonium fluoride, an efficient new on-column derivatisation reagent, J. Chromatogr. A, 1996, 738, 1, 57-72, https://doi.org/10.1016/0021-9673(96)00088-X . [all data]

Guy and Vernin, 1996
Guy, I.; Vernin, G., Minor compounds from Cistus ladaniferus L. essential oil from esterel. 2. Acids and phenols, J. Essent. Oil Res., 1996, 8, 4, 455-462, https://doi.org/10.1080/10412905.1996.9700666 . [all data]

Wang, Jin, et al., 1992
Wang, X.; Jin, Z.; Xu, X., Analysis of fatty acids in bacteria by using gas chromatographic retention indices, Chin. J. Chromatogr., 1992, 10, 2, 92-94. [all data]

Okumura, 1991
Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333 . [all data]

Stern, Flath, et al., 1985
Stern, D.J.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Lundin, R.E.; Benson, M.E., Crude oleic acid volatiles, J. Agric. Food Chem., 1985, 33, 2, 180-184, https://doi.org/10.1021/jf00062a005 . [all data]

Ehrhardt, Osterroht, et al., 1980
Ehrhardt, M.; Osterroht, C.; Petrick, G., Fatty-acid methyl esters dissolved in seawater and associated with suspended particulate material, Marine Chem., 1980, 10, 1, 67-76, https://doi.org/10.1016/0304-4203(80)90059-6 . [all data]

Spiteller and Spiteller, 1979
Spiteller, M.; Spiteller, G., Trennung und charakterisierung saurer harnbest and- teile, J. Chromatogr., 1979, 164, 3, 253-317, https://doi.org/10.1016/S0378-4347(00)81232-3 . [all data]

Kawai, Ishida, et al., 1991
Kawai, T.; Ishida, Y.; Kakiuchi, H.; Ikeda, N.; Higashida, T.; Nakamura, S., Flavor components of dried squid, J. Agric. Food Chem., 1991, 39, 4, 770-777, https://doi.org/10.1021/jf00004a031 . [all data]

Noorizadeh, Farmany, et al., 2011
Noorizadeh, H.; Farmany, A.; Noorizadeh, M., Quantitative structure-retention relationships analysis of retention index of essential oils, Quim. Nova, 2011, 34, 2, 242-249, https://doi.org/10.1590/S0100-40422011000200014 . [all data]

Notes

Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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Pentadecanoic acid, methyl ester

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Mass spectrum (electron ionization)

Spectrum

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Additional Data

Gas Chromatography

Kovats' RI, non-polar column, isothermal

Kovats' RI, polar column, isothermal

Van Den Dool and Kratz RI, non-polar column, temperature ramp

Van Den Dool and Kratz RI, non-polar column, custom temperature program

Van Den Dool and Kratz RI, polar column, temperature ramp

Normal alkane RI, non-polar column, temperature ramp

Normal alkane RI, non-polar column, custom temperature program

Normal alkane RI, polar column, temperature ramp

Normal alkane RI, polar column, custom temperature program

Lee's RI, non-polar column, temperature ramp

Lee's RI, non-polar column, custom temperature program

References

Notes