Octanoic acid, ethyl ester
- Formula: C10H20O2
- Molecular weight: 172.2646
- IUPAC Standard InChIKey: YYZUSRORWSJGET-UHFFFAOYSA-N
- CAS Registry Number: 106-32-1
- 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. - Isotopologues:
- Other names: Ethyl caprylate; Ethyl octanoate; Ethyl octoate; Ethyl n-octanoate; Caprylic acid ethyl ester; n-Caprylic acid ethyl ester; Ethyl octylate; Ethyl ester of octanoic acid; octanoic acid ethyl ester (ethyl octanoate); Ethyl 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 | Supelco CO Wax-10 | Supelco CO Wax-10 | Supelco CO Wax-10 | Innowax |
Column length (m) | 60. | 60. | 60. | 30. | |
Carrier gas | Helium | Helium | Helium | Helium | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Program | not specified | 35 0C (6 min) 2 0C/min -> 60 0C (5 min) 5 0C/min -> 200 0C 25 0C/min -> 250 0C (6 min) | not specified | not specified | not specified |
I | 1432. | 1441. | 1441. | 1451. | 1432. |
Reference | Lee, Chong, et al., 2012 | Prompona, Kandylis, et al., 2012 | Prompona, Kandylis, et al., 2012 | Prompona, Kandylis, et al., 2012 | Siristova, Prinosilova, et al., 2012 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | DB-Wax | CP-Wax 52 CB | DB-Wax |
Column length (m) | 30. | 30. | 60. | 30. | |
Carrier gas | Helium | Helium | Helium | Hydrogen | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.50 | 0.25 | |
Program | not specified | not specified | 40 0C 4 0C/min -> 230 0C 100 0C/min -> 260 0C (11.7 min) | not specified | 35 0C (9 min) 5 0C/min -> 80 0C 1 0C/min -> 100 0C 16 0C/min -> 210 0C (20 min) |
I | 1424. | 1429. | 1427. | 1443. | 1429. |
Reference | Welke, Manfroi, et al., 2012 | Welke, Manfroi, et al., 2012 | Miyazaki, Plotto, et al., 2011 | Povolo, Cabassi, et al., 2011 | Sampaio, Garruti, et al., 2011 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-Innowax | Supelko CO Wax | Supelko CO Wax | DB-Wax | DB-Wax |
Column length (m) | 60. | 60. | 60. | 20. | 30. |
Carrier gas | Helium | Helium | Helium | Helium | Helium |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.18 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.18 | 0.25 |
Program | 40 0C (2 min) 3 0C/min -> 150 0C 5 0C/min -> 220 0C (5 min) | 40 0C (5 min) 4 0C/min -> 75 0C 5 0C/min -> 250 0C (10 min) | not specified | 35 0C (1 min) 2.9 0C/min -> 100 0C 8 0C/min -> 200 0C (5 min) | not specified |
I | 1442. | 1449. | 1451. | 1425. | 1428. |
Reference | Xiao, Dai, et al., 2011 | Vekiari, Orepoulou, et al., 2010 | Vekiari, Orepoulou, et al., 2010 | Rowan, Hunt, et al., 2009 | Zhao, Xu, et al., 2009 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | DB-Wax | PEG 20M | Supelcowax-10 |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | Helium | Helium | Helium | Helium | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | 40 0C (3 min) 4 0C/min -> 160 0C 7 0C/min -> 220 0C (8 min) | 50 0C 20 0C/min -> 80 0C 3 0C/min -> 230 0C | 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) | 40 0C (3 min) 5 0C/min -> 60 0C 6 0C/min -> 130 0C 10 0C/min -> 230 0C | 35C(8min) => 6C/min => 60C => 4C/min => 160C => 20C/min => 200C(1min) |
I | 1446. | 1405. | 1446. | 1429. | 1438. |
Reference | Li, Tao, et al., 2008 | Tao, Wenlai, et al., 2008 | Yongsheng, Hua, et al., 2008 | Zhang, Zhang, et al., 2008 | Berard, Bianchi, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Supelcowax-10 | Supelcowax-10 | HP-20M | DB-Wax | DB-Wax |
Column length (m) | 30. | 30. | 30. | 30. | |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Program | 35C(8min) => 6C/min => 60C => 4C/min => 160C => 20C/min => 200C(1min) | 40C(10min) => 2C/min => 200C(1min) => 2C/min => 250C (10min) | not specified | 40C(3min) => 4C/min => 160C => 7C/min => 230C (8min) | 50 0C (2 min) 6 0C/min -> 150 0C 8 0C/min -> 230 0C (15 min) |
I | 1439. | 1430. | 1429. | 1446. | 1432. |
Reference | Berard, Bianchi, et al., 2007 | Bosch-Fuste, Riu-Aumatell, et al., 2007 | Chaieb, Hajlaoui, et al., 2007 | Li, Tao, et al., 2007 | Tian, Zhang, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-Innowax | PEG-20M | HP-Innowax | Supelcowax-10 | CP-Wax 52CB |
Column length (m) | 30. | 30. | 60. | 30. | |
Carrier gas | He | Nitrogen | Hydrogen | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.5 | 0.25 | 0.25 | 0.25 | |
Program | 30C(2min) => 4C/min => 130C => 8C/min => 250C(5min) | 40C(3min) => 5C/min => 60C => 6C/min => 130C => 10C/min => 230C (10min) | 50 0C (4 min) -> 40 0C 4 0C/min -> 220 0C | not specified | not specified |
I | 1455. | 1429. | 1430. | 1436. | 1439. |
Reference | Weldegergis B.T., Tredoux A.G.J., et al., 2007 | Zhang C., Zhang H., et al., 2007 | Quijano and Pino, 2006 | Riu-Aumatell, Bosch-Fuste´, et al., 2006 | Jales, Maia, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | Innowax | Carbowax 20M | PEG-20M |
Column length (m) | 60. | 60. | 30. | ||
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | ||
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Program | 35C(5min) => 2C/min => 50C => 5C/min => 200C (5min) | not specified | 50C(10min) => 4C/min => 220C(10min) => 1C/min => 240C | not specified | 50C(8min) => 4C/min => 110C => 16C/min => 200C |
I | 1437. | 1444. | 1444. | 1423. | 1429. |
Reference | Mattheis, Fan, et al., 2005 | Escudero, Gogorza, et al., 2004 | Selli, Kürkçüoglu, et al., 2004 | Vinogradov, 2004 | Garruti, Franco, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Carbowax 20M | DB-Wax | DB-Wax | CP-Wax 52CB | Supelcowax-10 |
Column length (m) | 60. | 30. | 30. | 60. | |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.25 | |
Phase thickness (μm) | 0.5 | 0.5 | 0.25 | 0.25 | |
Program | not specified | 35C(4min) => 2C/min => 130C => 4C/min => 250C | 60C(2min) => 2C/min => 220C => 3C/min => 245C(20min) | 50C(5min) => 7C/min => 180C => 10C/min => 240C(10min) | 40C(20min) => (1.5C/min) => 200C => (10C/min) => 250C(120min) |
I | 1423. | 1422. | 1429. | 1431. | 1401. |
Reference | Krings, Banavara, et al., 2003 | Qian and Reineccius, 2003 | Selli, Cabaroglu, et al., 2003 | Escalona, Birkmyre, et al., 2002 | Rogerson and de Freitas, 2002 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | TRWAX | CP-Wax 52CB | Nukol | Innowax FSC | Carbowax 20M |
Column length (m) | 60. | 30. | 25. | 60. | 50. |
Carrier gas | He | He | N2 | He | N2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.2 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.2 | |
Program | not specified | 50C(5min) => 7C/min => 180C => 10C/min => 240C(10min) | 45C(5min) => 20C/min => 100C(1min) => 3C/min => 190C(40min) | 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C | 60C => 2C/min => 150C => 4C/min => 220C |
I | 1457. | 1429. | 1421. | 1444. | 1423. |
Reference | Torrens, 2002 | Escalona, Birkmyre, et al., 2001 | López and Dufour, 2001 | Saglam, Gozler, et al., 2001 | Teai, Claude-Lafontaine, et al., 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | FFAP | PEG | DB-FFAP | DB-FFAP | Supelcowax-10 |
Column length (m) | 25. | 40. | 30. | 30. | 30. |
Carrier gas | Hydrogen | He | |||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.182 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.3 | 0.30 | 0.25 | 0.25 | 0.25 |
Program | 35C (2min) => 40C/min => 60C(1min) => 6C/min => 230C | 35 0C (5 min) 5 0C/min -> 100 0C 3 0C/min -> 200 0C (1 min) 20 0C/min -> 240 0C (2 min) | 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) | 35C (1min) => 40C/min => 60C (1min) => 6C/min => 250C (10min) | 50C(2min) => 7C/min => 140C => 17.5C/min => 230C |
I | 1432. | 1436. | 1423. | 1423. | 1423. |
Reference | Reiners and Grosch, 1998 | Vas, Gal, et al., 1998 | Guth, 1997 | Guth, 1997 | Chang, Seitz, et al., 1995 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | Supelcowax-10 | Supelcowax-10 | DB-Wax | Carbowax 20M |
Column length (m) | 60. | 30. | 30. | 50. | |
Carrier gas | He | ||||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.53 | 0.53 | 0.25 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Program | 35C (5min) => 2C/min => 50C => 5C/min => 200C(5min) | 80C(5min) => 5C/min => 155C => 4C/min => 240C(30min) | 80C(5min) => 5C/min => 155C => 4C/min => 240C(30min) | not specified | not specified |
I | 1440. | 1453. | 1458. | 1451. | 1423. |
Reference | Mattheis, Buchanan, et al., 1992 | Miranda-Lopez, Libbey, et al., 1992 | Miranda-Lopez, Libbey, et al., 1992 | Peng, Yang, et al., 1991 | Shibamoto, 1987 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary |
---|---|---|
Active phase | Carbowax 20M | Carbowax 20M |
Column length (m) | 60. | 60. |
Carrier gas | He | He |
Substrate | ||
Column diameter (mm) | 0.25 | 0.25 |
Phase thickness (μm) | ||
Program | not specified | not specified |
I | 1441. | 1445. |
Reference | Fagan, Kepner, et al., 1982 | Fagan, Kepner, et al., 1982 |
Comment | 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
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Effect of precursors on volatile compounds in Papaya wine fermented by mixed yeasts,
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Evaluation of volatile flavour compounds from cashew apple (Anacardium occidentale L) juice by the Osme gas chromatography/olfactometry technique,
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Krings, Banavara, et al., 2003
Krings, U.; Banavara, D.S.; Berger, R.G.,
Thin layer high vacuum distillation to isolate the flavor of high-fat food,
Eur. Food Res. Technol., 2003, 217, 1, 70-73, https://doi.org/10.1007/s00217-003-0700-9
. [all data]
Qian and Reineccius, 2003
Qian, M.; Reineccius, G.,
Potent aroma compounds in Parmigiano Reggiano cheese studied using a dynamic headspace (purge-trap) method,
Flavour Fragr. J., 2003, 18, 3, 252-259, https://doi.org/10.1002/ffj.1194
. [all data]
Selli, Cabaroglu, et al., 2003
Selli, s.; Cabaroglu, T.; Canbas, A.,
Flavour components of orange wine made from a Turkish cv. Kozan,
Int. J. Food Sci. Technol., 2003, 38, 5, 587-593, https://doi.org/10.1046/j.1365-2621.2003.00691.x
. [all data]
Escalona, Birkmyre, et al., 2002
Escalona, H.; Birkmyre, L.; Piggott, J.R.; Paterson, A.,
Effect of maturation in small oak casks on the volatility of red wine aroma compounds,
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. [all data]
Rogerson and de Freitas, 2002
Rogerson, F.S.S.; de Freitas, V.A.P.,
Fortification spirit, a contributor to the aroma complexity of port,
J. Food Sci., 2002, 67, 4, 1564-1569, https://doi.org/10.1111/j.1365-2621.2002.tb10323.x
. [all data]
Torrens, 2002
Torrens, J.,
El análisis del aroma aplicado al control de calidad del cava [CS2002 Análisis sensorial (vino)], 2002, retrieved from http://www.percepnet.com/documenta/CS0203.pdf. [all data]
Escalona, Birkmyre, et al., 2001
Escalona, H.; Birkmyre, L.; Piggott, J.R.; Paterson, A.,
Relationship between sensory perception volatile and phenolic components in commercial Spanish red wines from different regions,
J. Inst. Brew., 2001, 107, 3, 157-166, https://doi.org/10.1002/j.2050-0416.2001.tb00087.x
. [all data]
López and Dufour, 2001
López, M.G.; Dufour, J.P.,
Chapter 6. Tequilas: charm analysis of Blanco, Teposado, and Anejo tequilas,
Am. Chem. Soc. Symp. Ser., 2001, 782, 62-72. [all data]
Saglam, Gozler, et al., 2001
Saglam, H.; Gozler, T.; Kivcak, B.; Demirci, B.; Baser, K.H.C.,
Volatile compounds from Haplophyllum myrtifolium,
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. [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,
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. [all data]
Reiners and Grosch, 1998
Reiners, J.; Grosch, W.,
Odorants of virgin olive oils with different flavor profiles,
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. [all data]
Vas, Gal, et al., 1998
Vas, G.; Gal, L.; Harangi, J.; Dobo, A.; Vekey, K.,
Determination of volatile aroma compounds of Blaeufrankisch wines extracted by solid-phase microextraction,
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. [all data]
Guth, 1997
Guth, H.,
Identification of character impact odorants of different white wine varieties,
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. [all data]
Chang, Seitz, et al., 1995
Chang, C.-Y.; Seitz, L.M.; Chambers, E., IV,
Volatile Flavor Components of Breads Made from Hard Red Winter Wheat and Hard White Winter Wheat,
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Mattheis, Buchanan, et al., 1992
Mattheis, J.P.; Buchanan, D.A.; Fellman, J.K.,
Volatile compounds emitted by sweet cherries (Prunus avium Cv. Bing) during fruit development and ripening,
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. [all data]
Miranda-Lopez, Libbey, et al., 1992
Miranda-Lopez, R.; Libbey, L.M.; Watson, B.T.; McDaniel, M.R.,
Odor analysis of Pinot noir wines from grapes of different maturities by a gas chromatography-olfactometry technique (Osme),
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. [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,
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. [all data]
Shibamoto, 1987
Shibamoto, T.,
Retention Indices in Essential Oil Analysis
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Fagan, Kepner, et al., 1982
Fagan, G.L.; Kepner, R.E.; Webb, A.D.,
Additional volatile components of Palomino film sherry,
Am. J. Enol. Vitic, 1982, 33, 1, 47-50. [all data]
Notes
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