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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Van Den Dool and Kratz RI, non-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 | HP-5MS | VF-5MS | VF-5MS | VF-5MS | VF-5MS |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) | 40C(2min) => 5C/min => 200C (2min) => 30C/min => 260C | 40C(2min) => 5C/min => 200C (2min) => 30C/min => 260C | 40C(2min) => 5C/min => 200C (2min) => 30C/min => 260C | 40C(2min) => 5C/min => 200C (2min) => 30C/min => 260C |
I | 1193.8 | 1190. | 1190. | 1190. | 1190. |
Reference | Andriamaharavo, 2014 | Carasek and Pawliszyn, 2006 | Carasek and Pawliszyn, 2006 | Carasek and Pawliszyn, 2006 | Carasek and Pawliszyn, 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | VF-5MS | HP-5MS | SE-54 | SE-54 | DB-5 |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 1. |
Program | 40C(2min) => 5C/min => 200C (2min) => 30C/min => 260C | 5C(8min) => 3C/min => 20C => 10C/min => 150C(10min) | 35C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 20C/min => 230C(10min) | 35C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 20C/min => 230C(10min) | 40C(2min) => 5C/min => 100C => 4C/min => 230C (10min) |
I | 1190. | 1202. | 1200. | 1200. | 1200. |
Reference | Carasek and Pawliszyn, 2006 | Bonaiti, Irlinger, et al., 2005 | Fritsch and Schieberle, 2005 | Fritsch and Schieberle, 2005 | Wang, Finn, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5 | DB-5 | DB-5 | DB-5MS |
Column length (m) | 30. | 30. | 30. | 30. | 30. |
Carrier gas | He | He | He | He | H2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | 60C(2min) => 3C/min => 240C => 10C/min => 270C (4.5min) | 35 C (2 min) 40 C/min -> 50 C (2 min) 4 C/min -> 230 C | 35 C (2 min) 40 C/min -> 50 C (2 min) 4 C/min -> 230 C | 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min) | 40C (5min) => 2C/min => 200C => 5C/min => 250C (15min) |
I | 1194. | 1200. | 1202. | 1194. | 1191. |
Reference | Passos X.S., Castro A.C.M., et al., 2003 | Zehentbauer and Reineccius, 2002 | Zehentbauer and Reineccius, 2002 | Beaulieu and Grimm, 2001 | Boulanger and Crouzet, 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-5 | DB-5MS | DB-5 | DB-5 | SE-52 |
Column length (m) | 30. | 30. | 30. | 30. | 60. |
Carrier gas | He | He | H2 | H2 | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.40 |
Program | 35C(2min) => 40C/min => 60C (2min) => 4C/min => 240C | 60 0C (3 min) 2 K/min -> 220 0C 5 K/min -> 250 0C (15 min) | 40C(5min) => 2C/min => 220C => 5C/min => 250C(15min) | 40C(5min) => 2C/min => 220C => 5C/min => 250C(15min) | 45 C (6 min) 3 C/min -> 111 0C 2 C/min -> 160 C 3 C/min -> 300 C (15 min) |
I | 1199. | 1209. | 1195. | 1200. | 1196. |
Reference | Rychlik and Bosset, 2001 | Boulanger and Crouzet, 2000 | Boulanger, Chassagne, et al., 1999 | Boulanger, Chassagne, et al., 1999 | Mondello, Dugo, et al., 1995 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, non-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.
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Carasek and Pawliszyn, 2006
Carasek, E.; Pawliszyn, J.,
Screening of Tropical Fruit Volatile Compounds Using Solid-Phase Microextraction (SPME) Fibers and Internally Cooled SPME Fiber,
J. Agric. Food Chem., 2006, 54, 23, 8688-8696, https://doi.org/10.1021/jf0613942
. [all data]
Bonaiti, Irlinger, et al., 2005
Bonaiti, C.; Irlinger, F.; Spinnler, H.E.; Engel, E.,
An iterative sensory procedure to select odor-active associations in complex consortia of microorganisms: application to the construction of a cheese model,
J. Dairy Sci., 2005, 88, 5, 1671-1684, https://doi.org/10.3168/jds.S0022-0302(05)72839-3
. [all data]
Fritsch and Schieberle, 2005
Fritsch, H.T.; Schieberle, P.,
Identification based on quantitative measurements and aroma recombination of the character impact odorants in a Bavarian Pilsner-type beer,
J. Agric. Food Chem., 2005, 53, 19, 7544-7551, https://doi.org/10.1021/jf051167k
. [all data]
Wang, Finn, et al., 2005
Wang, Y.; Finn, C.; Qian, M.C.,
Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis,
J. Agric. Food Chem., 2005, 53, 9, 3563-3571, https://doi.org/10.1021/jf048102m
. [all data]
Passos X.S., Castro A.C.M., et al., 2003
Passos X.S.; Castro A.C.M.; Pires J.S.; Garcia A.C.F.; Campos F.C.; Fernandes O.F.L.; Paula J.R.; Ferreira H.D.; Santos S.C.; Ferri P.H.; Silva M.D.R.,
Composition and antifungal activity of the essential oils of Caryocar brasiliensis,
Pharm. Biol., 2003, 41, 5, 319-324, https://doi.org/10.1076/phbi.41.5.319.15936
. [all data]
Zehentbauer and Reineccius, 2002
Zehentbauer, G.; Reineccius, G.A.,
Determination of key aroma components of cheddar cheese using dynamic headspace dilution assay,
Flavour Fragr. J., 2002, 17, 4, 300-305, https://doi.org/10.1002/ffj.1102
. [all data]
Beaulieu and Grimm, 2001
Beaulieu, J.C.; Grimm, C.C.,
Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction,
J. Agric. Food Chem., 2001, 49, 3, 1345-1352, https://doi.org/10.1021/jf0005768
. [all data]
Boulanger and Crouzet, 2001
Boulanger, R.; Crouzet, J.,
Identification of the aroma components of acerola (Malphigia glabra L.): free and bound flavor compounds,
Food Chem., 2001, 74, 2, 209-216, https://doi.org/10.1016/S0308-8146(01)00128-5
. [all data]
Rychlik and Bosset, 2001
Rychlik, M.; Bosset, J.O.,
Flavour and off-flavour compoundsof SwissGruy ere cheese. Evaluation of potent odorants,
Int. Dairy J., 2001, 11, 11-12, 895-901, https://doi.org/10.1016/S0958-6946(01)00108-X
. [all data]
Boulanger and Crouzet, 2000
Boulanger, R.; Crouzet, J.,
Free and bound flavour components of Amazonian fruits: 2. cupuacu volatile compounds,
Flavour Fragr. J., 2000, 15, 4, 251-257, https://doi.org/10.1002/1099-1026(200007/08)15:4<251::AID-FFJ905>3.0.CO;2-2
. [all data]
Boulanger, Chassagne, et al., 1999
Boulanger, R.; Chassagne, D.; Crouzet, J.,
Free and bound flavour components of amazonian fruits. 1: Bacuri,
Flavour Fragr. J., 1999, 14, 5, 303-311, https://doi.org/10.1002/(SICI)1099-1026(199909/10)14:5<303::AID-FFJ834>3.0.CO;2-C
. [all data]
Mondello, Dugo, et al., 1995
Mondello, L.; Dugo, P.; Basile, A.; Dugo, G.,
Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures,
J. Microcolumn Sep., 1995, 7, 6, 581-591, https://doi.org/10.1002/mcs.1220070605
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, non-polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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