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, polar column, custom temperature program
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 | Carbowax 20M | DB-Wax | DB-Wax | DB-Wax | DB-Wax |
Column length (m) | 30. | 30. | 60. | 30. | |
Carrier gas | Helium | Helium | Helium | Helium | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.50 | 0.25 | |
Program | not specified | not specified | not specified | 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min) | 40 0C (4 min) 3 0C/min -> 50 0C 5 0C/min -> 120 0C 7 0C/min -> 175 0C 10 0C/min -> 230 0C (8 min) |
I | 1385. | 1378. | 1381. | 1373. | 1417. |
Reference | Lee, Chong, et al., 2012 | Welke, Manfroi, et al., 2012 | Welke, Manfroi, et al., 2012 | Miyazaki, Plotto, et al., 2011 | Yongsheng, Hua, et al., 2008 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Supelcowax-10 | HP-20M | BP-20 | Innowax FSC | Carbowax 20M |
Column length (m) | 30. | 30. | 60. | ||
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | ||
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Program | 40C(10min) => 2C/min => 200C(1min) => 2C/min => 250C (10min) | not specified | 50C(1min) => 2.5C/min => 100C => 2C/min => 180C => 15C/min => 220C | 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C | not specified |
I | 1383. | 1384. | 1385. | 1399. | 1378. |
Reference | Bosch-Fuste, Riu-Aumatell, et al., 2007 | Chaieb, Hajlaoui, et al., 2007 | Pontes, Marques, et al., 2007 | Baser, Özek, et al., 2004 | Vinogradov, 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP Innowax FSP | Carbowax 20M | Carbowax 20M | DB-Wax | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. |
Column length (m) | 60. | 50. | 60. | 50. | |
Carrier gas | He | N2 | He | Hydrogen | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.2 | 0.25 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.2 | 0.25 | ||
Program | 60C(10min) => 4C/min => 220C (10min) => 1C/min => 240C | 60C => 2C/min => 150C => 4C/min => 220C | not specified | not specified | not specified |
I | 1399. | 1373. | 1372. | 1400. | 1379. |
Reference | Tasdemir, Demirci, et al., 2003 | Teai, Claude-Lafontaine, et al., 2001 | Tirado, Stashenko, et al., 1995 | Peng, Yang, et al., 1991 | Waggott and Davies, 1984 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Lee, Chong, et al., 2012
Lee, P.-R.; Chong, I.S.-M.; Yu, B.; Curran, P.; Liu, S.-Q.,
Effect of precursors on volatile compounds in Papaya wine fermented by mixed yeasts,
Uncorrected proof, 2012, 000-000. [all data]
Welke, Manfroi, et al., 2012
Welke, J.E.; Manfroi, V.; Zanus, M.; Lazarotto, M.; Zini, C.A.,
Characterization of the volatile profile of Brazilian merlot wines through comprehensive two dimensional gas chromatography time-of-flight mass spectrometric detection,
J. Chromatogr. A, 2012, 1226, 124-139, https://doi.org/10.1016/j.chroma.2012.01.002
. [all data]
Miyazaki, Plotto, et al., 2011
Miyazaki, T.; Plotto, A.; Goodner, K.; Gmitter F.G.,
Distribution of aroma volatile compounds in tangerine hybrids and proposed inheritance,
J. Sci. Food Agric., 2011, 91, 3, 449-460, https://doi.org/10.1002/jsfa.4205
. [all data]
Yongsheng, Hua, et al., 2008
Yongsheng, T.; Hua, L.; Hua, W.; Li, Z.,
Volatile composition of young Cabernet Savignon red wine from Changli Counti (China),
J. Food Composition and Analysis, 2008, 21, 8, 689-694, https://doi.org/10.1016/j.jfca.2008.05.007
. [all data]
Bosch-Fuste, Riu-Aumatell, et al., 2007
Bosch-Fuste, J.; Riu-Aumatell, M.; Guadayol, J.M.; Caixach, J.; Lopez-Tamames, E.; Buxaderas, S.,
Volatile profiles of sparkling wines obtained by three extraction methods and gas chromatography-mass spectrometry (GC-MS) analysis,
Food Chem., 2007, 105, 1, 428-435, https://doi.org/10.1016/j.foodchem.2006.12.053
. [all data]
Chaieb, Hajlaoui, et al., 2007
Chaieb, K.; Hajlaoui, H.; Zmantar, T.; Ben Kahla-Nakbi, A.; Rouabhia, M.; Mahdouani, K.; Bakhrouf, A.,
The chemical composition and biological activity of clove essential oil, Eugenia caryophyllata (Syzigium aromaticum L. Myrtaceae): a short review,
Phytoterapy Res., 2007, 21, 6, 501-506, https://doi.org/10.1002/ptr.2124
. [all data]
Pontes, Marques, et al., 2007
Pontes, M.; Marques, J.C.; Camara, J.S.,
Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry,
Talanta, 2007, 74, 1, 91-103, https://doi.org/10.1016/j.talanta.2007.05.037
. [all data]
Baser, Özek, et al., 2004
Baser, K.H.C.; Özek, T.; Kirimer, N.; Deliorman, D.; Ergun, F.,
Composition of the essential oils of Galium aparine L. and Galium odoratum (L.) Scop. from Turkey,
J. Essent. Oil Res., 2004, 16, 4, 305-307, https://doi.org/10.1080/10412905.2004.9698728
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Tasdemir, Demirci, et al., 2003
Tasdemir, D.; Demirci, B.; Demirci, F.; Dönmez, A.A.; Baser, K.H.C.; Rüedi, P.,
Analysis of the Volatile Components of Five Turkish Rhododendron Species by Headspace Solid-Phase Microextraction and GC-MS (HS-SPME-GC-MS),
Z. Naturforsch., 2003, 58c, 797-803. [all data]
Teai, Claude-Lafontaine, et al., 2001
Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F.,
Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia,
J. Essent. Oil Res., 2001, 13, 5, 314-318, https://doi.org/10.1080/10412905.2001.9712222
. [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]
Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F.,
Prediction of rentention idexes. II. Structure-retention index relationship on polar columns,
J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F
. [all data]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Notes
Go To: Top, Normal alkane RI, polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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