Octanoic acid, methyl ester
- Formula: C9H18O2
- Molecular weight: 158.2380
- IUPAC Standard InChIKey: JGHZJRVDZXSNKQ-UHFFFAOYSA-N
- CAS Registry Number: 111-11-5
- 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: Caprylic acid methyl ester; Methyl caprylate; Methyl n-octanoate; Methyl octanoate; Uniphat A20; n-Caprylic acid methyl ester; Methyl ester of octanoic acid; Methyl ester octanoic acid
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Normal alkane 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 | DB-5 | HP-5 MS | DB-5 | DB-5 | HP-5MS |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | Helium | Helium | Nitrogen | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.32 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 60. | 50. | 40. | 40. | 50. |
Tend (C) | 240. | 240. | 230. | 250. | 250. |
Heat rate (K/min) | 3. | 4. | 2. | 4. | 4. |
Initial hold (min) | 2. | 2. | |||
Final hold (min) | 10. | 5. | |||
I | 1126. | 1120. | 1127. | 1127. | 1126. |
Reference | Fraternale, Ricci, et al., 2011 | Pino, Marquez, et al., 2010 | Scrivanti, Anton, et al., 2009 | Xu, Fan, et al., 2007 | Hadaruga, Hadaruga, et al., 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 | SPB-5 | HP-5MS | SPB-5 | RTX-5 |
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 |
Tstart (C) | 50. | 60. | 60. | 40. | 60. |
Tend (C) | 280. | 250. | 285. | 220. | 150. |
Heat rate (K/min) | 4. | 4. | 4.3 | 5. | 1. |
Initial hold (min) | 2. | 2. | 1. | 3. | |
Final hold (min) | 10. | 20. | 20. | ||
I | 1126. | 1126. | 1125. | 1127. | 1125. |
Reference | Pino, Sauri-Duch, et al., 2006 | Pino, Marbot, et al., 2005 | Tesevic, Nikicevic, et al., 2005 | Ledauphin, Guichard, et al., 2003 | Kovacevic and Kac, 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Optima-1 | HP-1 | RTX-5 | DB-1 | DB-1 |
Column length (m) | 25. | 25. | 30. | 30. | 60. |
Carrier gas | He | N2 | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.20 | 0.2 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.11 | 0.25 | 0.25 | |
Tstart (C) | 50. | 60. | 60. | 70. | 70. |
Tend (C) | 250. | 190. | 150. | 300. | 270. |
Heat rate (K/min) | 3. | 2.5 | 1. | 3. | 2.5 |
Initial hold (min) | 3. | 3. | 3. | 5. | 5. |
Final hold (min) | 1. | ||||
I | 1111. | 1109. | 1125. | 1105. | 1106. |
Reference | Brun, Bessière, et al., 2001 | Kovacevic and Kac, 2001 | Kovacevic and Kac, 2001 | Guy and Vernin, 1996 | Tirado, Stashenko, et al., 1995 |
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 | DB-1 | OV-101 |
Column length (m) | 30. | 30. | 60. | 60. | 50. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.28 |
Phase thickness (μm) | 1.0 | 1.0 | 0.25 | 0.25 | |
Tstart (C) | 40. | 40. | 50. | 50. | 80. |
Tend (C) | 250. | 250. | 240. | 240. | 200. |
Heat rate (K/min) | 3. | 3. | 3. | 3. | 2. |
Initial hold (min) | |||||
Final hold (min) | 30. | 30. | |||
I | 1107. | 1107. | 1112. | 1112. | 1107. |
Reference | Peppard, 1992 | Peppard, 1992 | Shiota, 1991 | Shiota, 1991 | Anker, Jurs, et al., 1990 |
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 | DB-1 | OV-101 |
Column length (m) | 60. | 60. | 50. | 50. | 50. |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | |||||
Tstart (C) | 30. | 30. | 0. | 50. | 40. |
Tend (C) | 210. | 210. | 250. | 250. | 225. |
Heat rate (K/min) | 2. | 2. | 3. | 3. | 4. |
Initial hold (min) | 4. | 4. | 0.1 | ||
Final hold (min) | 30. | ||||
I | 1107. | 1111. | 1107. | 1106. | 1107. |
Reference | Takeoka and Butter, 1989 | Takeoka and Butter, 1989 | Habu, Flath, et al., 1985 | Habu, Flath, et al., 1985 | Stern, Flath, et al., 1985 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary |
---|---|---|---|
Active phase | OV-101 | SE-30 | OV-1 |
Column length (m) | 50. | 183. | |
Carrier gas | Helium | N2 | |
Substrate | |||
Column diameter (mm) | 0.32 | 0.762 | |
Phase thickness (μm) | |||
Tstart (C) | 50. | 70. | 0. |
Tend (C) | 225. | 170. | 230. |
Heat rate (K/min) | 4. | 2. | 1. |
Initial hold (min) | 0.1 | ||
Final hold (min) | 30. | ||
I | 1105. | 1110. | 1106. |
Reference | Stern, Flath, et al., 1985 | Alves and Jennings, 1979 | Schreyen, Dirinck, et al., 1979 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane 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.
Fraternale, Ricci, et al., 2011
Fraternale, D.; Ricci, D.; Flamini, G.; Giomaro, G.,
Volatile profile of red apple from Marche region (Italy),
Rec. Nat. Prod., 2011, 5, 3, 202-207. [all data]
Pino, Marquez, et al., 2010
Pino, J.A.; Marquez, E.; Quijano, C.E.; Castro, D.,
Volatile compounds in noni (Morinda citrifolia L.) at two ripening stages,
Ciencia e Technologia de Alimentos, 2010, 30, 1, 183-187, https://doi.org/10.1590/S0101-20612010000100028
. [all data]
Scrivanti, Anton, et al., 2009
Scrivanti, L.R.; Anton, A.M.; Zygadlo, J.A.,
Essential oil conposition of Bothriochloa Kuntze (Poaceae) from South America and their chemotaxonomy,
Biochem. Systematics Ecol., 2009, 37, 3, 206-213, https://doi.org/10.1016/j.bse.2009.03.009
. [all data]
Xu, Fan, et al., 2007
Xu, Y.; Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction,
J. Agric. Food Chem., 2007, 55, 8, 3051-3057, https://doi.org/10.1021/jf0631732
. [all data]
Hadaruga, Hadaruga, et al., 2006
Hadaruga, N.G.; Hadaruga, D.I.; Paunescu, V.; Tatu, C.; Ordodi, V.L.; Bandur, G.; Lupea, A.X.,
Thermal stability of the linoleic acid/α- and β-cyclodextrin complexes,
Food Chem., 2006, 99, 3, 500-508, https://doi.org/10.1016/j.foodchem.2005.08.012
. [all data]
Pino, Sauri-Duch, et al., 2006
Pino, J.; Sauri-Duch, E.; Marbot, R.,
Changes in volatile compounds of Habanero chile pepper (Capsicum chinense Jack. cv. Habanero) at two ripening stages,
Food Chem., 2006, 94, 3, 394-398, https://doi.org/10.1016/j.foodchem.2004.11.040
. [all data]
Pino, Marbot, et al., 2005
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of genipap (Genipa americana L.) fruit from Cuba,
Flavour Fragr. J., 2005, 20, 6, 583-586, https://doi.org/10.1002/ffj.1491
. [all data]
Tesevic, Nikicevic, et al., 2005
Tesevic, V.; Nikicevic, N.; Jovanovic, A.; Djokovic, D.; Vujisic, L.; Vuckovic, I.; Bonic, M.,
Volatile components from old plum brandies,
Food Technol. Biotechnol., 2005, 43, 4, 367-372. [all data]
Ledauphin, Guichard, et al., 2003
Ledauphin, J.; Guichard, H.; Saint-Clair, J.-F.; Picoche, B.; Barillier, D.,
Chemical and sensorial aroma characterization of freshly distilled calvados. 2. Identification of volatile compounds and key odorants,
J. Agric. Food Chem., 2003, 51, 2, 433-442, https://doi.org/10.1021/jf020373e
. [all data]
Kovacevic and Kac, 2002
Kovacevic, N.; Kac, M.,
Analytical, nutritional, and clinical methods section. Determination and verification of hop varieties by analysis of essential oils,
Food Chem., 2002, 77, 4, 489-494, https://doi.org/10.1016/S0308-8146(02)00114-0
. [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]
Kovacevic and Kac, 2001
Kovacevic, M.; Kac, M.,
Solid-phase microextraction of hop volatiles potential use for determination and verification of hop varieties,
J. Chromatogr. A, 2001, 918, 1, 159-167, https://doi.org/10.1016/S0021-9673(01)00719-1
. [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]
Tirado, Stashenko, et al., 1995
Tirado, C.B.; Stashenko, E.E.; Combariza, M.Y.; Martinez, J.R.,
Comparative study of Colombian citrus oils by high-resolution gas chromatography and gas chromatography-mass spectrometry,
J. Chromatogr. A, 1995, 697, 1-2, 501-513, https://doi.org/10.1016/0021-9673(94)00955-9
. [all data]
Peppard, 1992
Peppard, T.L.,
Volatile flavor constituents of Monstera deliciosa,
J. Agric. Food Chem., 1992, 40, 2, 257-262, https://doi.org/10.1021/jf00014a018
. [all data]
Shiota, 1991
Shiota, H.,
Volatile components of pawpaw fruit (Asimina triloba Dunal.),
J. Agric. Food Chem., 1991, 39, 9, 1631-1635, https://doi.org/10.1021/jf00009a019
. [all data]
Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A.,
Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups,
Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006
. [all data]
Takeoka and Butter, 1989
Takeoka, G.; Butter, R.G.,
Volatile constituents of pineapple (Ananas Comosus [L.] Merr.)
in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s)., American Chemical Society, Washington, DC, 1989, 223-237. [all data]
Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F.,
Volatile components of Rooibos tea (Aspalathus linearis),
J. Agric. Food Chem., 1985, 33, 2, 249-254, https://doi.org/10.1021/jf00062a024
. [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]
Alves and Jennings, 1979
Alves, S.; Jennings, W.G.,
Volatile composition of certain Amazonian fruits,
Food Chem., 1979, 4, 2, 149-159, https://doi.org/10.1016/0308-8146(79)90039-6
. [all data]
Schreyen, Dirinck, et al., 1979
Schreyen, L.; Dirinck, P.; Sandra, P.; Schamp, N.,
Flavor analysis of quince,
J. Agric. Food Chem., 1979, 27, 4, 872-876, https://doi.org/10.1021/jf60224a058
. [all data]
Notes
Go To: Top, Normal alkane 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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