Decanoic acid, methyl ester
- Formula: C11H22O2
- Molecular weight: 186.2912
- IUPAC Standard InChI: InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3
- IUPAC Standard InChIKey: YRHYCMZPEVDGFQ-UHFFFAOYSA-N
- CAS Registry Number: 110-42-9
- 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: Capric acid methyl ester; Metholene 2095; Methyl caprate; Methyl caprinate; Methyl decanoate; Methyl-n-caprate; Uniphat A30; Methyl n-decanoate; n-Capric acid methyl ester
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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 | HP-5 MS | HP-101 | HP-101 | HP-5 | RTX-5 |
| Column length (m) | 30. | 25. | 25. | 30. | 10. |
| Carrier gas | Helium | Helium | Helium | Nitrogen | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.20 | 0.20 | 0.25 | 0.18 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.2 |
| Tstart (C) | 50. | 70. | 70. | 50. | 40. |
| Tend (C) | 240. | 200. | 200. | 280. | 275. |
| Heat rate (K/min) | 4. | 3. | 3. | 5. | 50. |
| Initial hold (min) | 2. | 2. | 2. | 1. | 0.5 |
| Final hold (min) | 10. | 1. | 0.5 | ||
| I | 1321. | 1305. | 1316. | 1325. | 1325. |
| Reference | Pino, Marquez, et al., 2010 | Blazevic and Mastelic, 2008 | Blazevic and Mastelic, 2008 | Saidana, Mahjoub, et al., 2008 | Setkova, Risticevic, 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-5 | Ultra-2 | BPX-5 | SPB-5 |
| Column length (m) | 30. | 30. | 50. | 25. | 30. |
| Carrier gas | He | Helium | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.22 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.32 | 0.25 | 0.25 |
| Tstart (C) | 40. | 60. | 50. | 50. | 60. |
| Tend (C) | 250. | 250. | 270. | 300. | 250. |
| Heat rate (K/min) | 4. | 4. | 2. | 5. | 4. |
| Initial hold (min) | 2. | 2. | 5. | 2. | |
| Final hold (min) | 5. | 20. | 20. | ||
| I | 1326. | 1325. | 1326. | 1333. | 1327. |
| Reference | Xu, Fan, et al., 2007 | Pino, Marquez, et al., 2006 | Schlumpberger B.O., Clery R.A., et al., 2006 | Dickschat, Bode, et al., 2005 | Pino, Marbot, 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 | DB-1 | SPB-5 | DB-5 | SPB-1 |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | He | Helium | He | H2 | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
| Tstart (C) | 60. | 160. | 40. | 60. | 40. |
| Tend (C) | 285. | 252. | 220. | 280. | 200. |
| Heat rate (K/min) | 4.3 | 10. | 5. | 4. | 3. |
| Initial hold (min) | 1. | 10. | 10. | ||
| Final hold (min) | 20. | 40. | |||
| I | 1326. | 1311. | 1327. | 1326. | 1306. |
| Reference | Tesevic, Nikicevic, et al., 2005 | Krop, 2003 | Ledauphin, Guichard, et al., 2003 | Pino, Marbot, 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 | SPB-5 | DB-1 | Ultra-1 | DB-1 | DB-1 |
| Column length (m) | 30. | 30. | 25. | 60. | 60. |
| Carrier gas | Helium | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | 0.25 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
| Tstart (C) | 60. | 70. | 80. | 50. | 50. |
| Tend (C) | 250. | 300. | 260. | 240. | 240. |
| Heat rate (K/min) | 4. | 3. | 3. | 3. | 3. |
| Initial hold (min) | 2. | 5. | |||
| Final hold (min) | 20. | ||||
| I | 1326. | 1305. | 1306. | 1308. | 1313. |
| Reference | Pino, Marbot, et al., 2002 | Guy and Vernin, 1996 | Okumura, 1991 | Shiota, 1991 | Shiota, 1991 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | OV-101 | DB-1 | DB-1 | OV-101 | OV-101 |
| Column length (m) | 50. | 60. | 60. | 50. | 50. |
| Carrier gas | He | He | |||
| Substrate | |||||
| Column diameter (mm) | 0.28 | 0.32 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | |||||
| Tstart (C) | 80. | 30. | 30. | 40. | 50. |
| Tend (C) | 200. | 210. | 210. | 225. | 225. |
| Heat rate (K/min) | 2. | 2. | 2. | 4. | 4. |
| Initial hold (min) | 4. | 4. | 0.1 | 0.1 | |
| Final hold (min) | 30. | 30. | |||
| I | 1307. | 1307. | 1308. | 1307. | 1306. |
| Reference | Anker, Jurs, et al., 1990 | Takeoka and Butter, 1989 | Takeoka and Butter, 1989 | Stern, Flath, et al., 1985 | Stern, Flath, et al., 1985 |
| Comment | MSDC-RI | MSDC-RI | 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.
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]
Blazevic and Mastelic, 2008
Blazevic, I.; Mastelic, J.,
Free and bounded volatiles of rocket (Eruca sativa Mill.),
Fravour Fragr. J., 2008, 23, 4, 278-285, https://doi.org/10.1002/ffj.1883
. [all data]
Saidana, Mahjoub, et al., 2008
Saidana, D.; Mahjoub, M.A.; Boussaada, O.; Chriaa, J.; Cheraif, I.; Daami, M.; Mighri, Z.; Helal, A.N.,
Chemical composition and antimicrobial activity of volatile compounds of Tamarix boveana (Tamaricaceae),
Microbiol. Res., 2008, 163, 4, 445-455, https://doi.org/10.1016/j.micres.2006.07.009
. [all data]
Setkova, Risticevic, et al., 2007
Setkova, L.; Risticevic, S.; Pawliszyn, J.,
Rapid headspace solid-phase microextraction-gas chromatographic?time-of-flight mass spectrometric method for qualitative profiling of ice wine volatile fraction II: Classification of Canadian and Czech ice wines using statistical evaluation of the data,
J. Chromatogr. A, 2007, 1147, 2, 224-240, https://doi.org/10.1016/j.chroma.2007.02.052
. [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]
Pino, Marquez, et al., 2006
Pino, J.A.; Marquez, E.; Marbot, R.,
Volatile constituents from tea of roselle (Hibiscus sabdariffa L.),
Rev. CENIC Ciencias Quimicas, 2006, 37, 3, 127-129. [all data]
Schlumpberger B.O., Clery R.A., et al., 2006
Schlumpberger B.O.; Clery R.A.; Barthlott W.,
A unique cactus with scented and possibly bat-dispersed fruits: Rhipsalis juengeri,
Plant Biology, 2006, 8, 2, 265-270, https://doi.org/10.1055/s-2005-873045
. [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]
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]
Krop, 2003
Krop, H.B.,
Thermodynamic approaches for the environmental chemistry of organic pollutants (Dissertation), 2003. [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]
Pino, Marbot, et al., 2003
Pino, J.A.; Marbot, R.; Fuentes, V.,
Characterization of volatiles in Bullock's heart (Annona reticulata L.) fruit cultivars from Cuba,
J. Agric. Food Chem., 2003, 51, 13, 3836-3839, https://doi.org/10.1021/jf020733y
. [all data]
Vichi, Castellote, et al., 2003
Vichi, S.; Castellote, A.I.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; López-Tamames, E.,
Analysis of virgin olive oil volatile compounds by headspace solid-phase microextraction coupled to gas chromatography with mass spectrometric and flame ionization detection,
J. Chromatogr. A, 2003, 983, 1-2, 19-33, https://doi.org/10.1016/S0021-9673(02)01691-6
. [all data]
Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Vazquez, C.,
Characterization of volatiles in Loquat fruit (Eriobotrya japonica Lindl.),
Revista CENIC Ciencias Quimicas, 2002, 33, 3, 115-119. [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]
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]
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]
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]
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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