Heptanoic acid, ethyl ester
- Formula: C9H18O2
- Molecular weight: 158.2380
- IUPAC Standard InChI: InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3
- IUPAC Standard InChIKey: TVQGDYNRXLTQAP-UHFFFAOYSA-N
- CAS Registry Number: 106-30-9
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: Aether oenanthicus; Cognac oil; Enanthylic ether; Ethyl enanthate; Ethyl heptanoate; Ethyl heptoate; Ethyl heptylate; Ethyl n-heptanoate; Ethyl oenanthate; Ethyl oenanthylate; Grape oil; Oenanthic ether; Oleum vitis viniferae; Wine oil; Enanthic acid ethyl ester; Ethyl ester of heptanoic acid; NSC 8891; ethyl enantate
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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 | DB-5 |
| Column length (m) | 30. | 30. | 30. | 30. | 30. |
| Carrier gas | Helium | Helium | He | He | N2 |
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | 0.32 |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 1. | 1. |
| Tstart (C) | 60. | 50. | 40. | 40. | 40. |
| Tend (C) | 240. | 240. | 250. | 250. | 230. |
| Heat rate (K/min) | 3. | 4. | 4. | 4. | 6. |
| Initial hold (min) | 2. | 2. | 2. | 2. | |
| Final hold (min) | 10. | 5. | 15. | 15. | |
| I | 1099. | 1097. | 1100. | 1097. | 1107. |
| Reference | Fraternale, Ricci, et al., 2011 | Pino, Marquez, et al., 2010 | Xu, Fan, et al., 2007 | Fan and Qian, 2006 | Fan and Qian, 2006, 2 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | DB-5 | HP-5MS | BP-5 | HP-5 |
| Column length (m) | 30. | 30. | 30. | 50. | |
| Carrier gas | N2 | He | He | ||
| Substrate | |||||
| Column diameter (mm) | 0.25 | 0.32 | 0.25 | 0.32 | |
| Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 1. | |
| Tstart (C) | 40. | 40. | 60. | 40. | 35. |
| Tend (C) | 240. | 250. | 285. | 190. | 200. |
| Heat rate (K/min) | 4. | 4. | 4.3 | 2. | 6. |
| Initial hold (min) | 2. | 2. | 5. | 2. | |
| Final hold (min) | 5. | ||||
| I | 1108. | 1097. | 1095. | 1103. | 1099. |
| Reference | El-Sayed, Heppelthwaite, et al., 2005 | Fan and Qian, 2005 | Tesevic, Nikicevic, et al., 2005 | Ferreira, Ardanuy, et al., 1998 | Larsen and Frisvad, 1995 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
|---|---|---|---|---|---|
| Active phase | DB-5 | DB-1 | DB-1 | DB-1 | DB-1 |
| Column length (m) | 30. | 30. | 30. | 60. | 60. |
| Carrier gas | H2 | He | He | He | He |
| Substrate | |||||
| Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.32 | 0.32 |
| Phase thickness (μm) | 1. | 1.0 | 1.0 | ||
| Tstart (C) | 40. | 40. | 40. | 30. | 30. |
| Tend (C) | 220. | 250. | 250. | 210. | 210. |
| Heat rate (K/min) | 3. | 3. | 3. | 2. | 2. |
| Initial hold (min) | 4. | 4. | |||
| Final hold (min) | 30. | 30. | |||
| I | 1083. | 1080. | 1082. | 1080. | 1084. |
| Reference | Moio, Dekimpe, et al., 1993 | Peppard, 1992 | Peppard, 1992 | Takeoka and Butter, 1989 | Takeoka and Butter, 1989 |
| Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
| Column type | Capillary |
|---|---|
| Active phase | OV-1 |
| Column length (m) | 183. |
| Carrier gas | N2 |
| Substrate | |
| Column diameter (mm) | 0.762 |
| Phase thickness (μm) | |
| Tstart (C) | 0. |
| Tend (C) | 230. |
| Heat rate (K/min) | 1. |
| Initial hold (min) | |
| Final hold (min) | |
| I | 1078. |
| Reference | Schreyen, Dirinck, et al., 1979 |
| Comment | 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]
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]
Fan and Qian, 2006
Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds of Chinese Wuliangye and Jiannanchun Liquors by Aroma Extract Dilution Analysis,
J. Agric. Food Chem., 2006, 54, 7, 2695-2704, https://doi.org/10.1021/jf052635t
. [all data]
Fan and Qian, 2006, 2
Fan, W.; Qian, M.C.,
Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry,
Flavour Fragr. J., 2006, 21, 2, 333-342, https://doi.org/10.1002/ffj.1621
. [all data]
El-Sayed, Heppelthwaite, et al., 2005
El-Sayed, A.M.; Heppelthwaite, V.J.; Manning, L.M.; Gibb, A.R.; Suckling, D.M.,
Volatile constituents of fermented sugar baits and their attraction to lepidopteran species,
J. Agric. Food Chem., 2005, 53, 4, 953-958, https://doi.org/10.1021/jf048521j
. [all data]
Fan and Qian, 2005
Fan, W.; Qian, M.C.,
Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese Yanghe Daqu Liquors,
J. Agric. Food Chem., 2005, 53, 20, 7931-7938, https://doi.org/10.1021/jf051011k
. [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]
Ferreira, Ardanuy, et al., 1998
Ferreira, V.; Ardanuy, M.; López, R.; Cacho, J.F.,
Relationship between flavor dilution values and odor unit values in hydroalcoholic solutions: role of volatility and a practical rule for its estimation,
J. Agric. Food Chem., 1998, 46, 10, 4341-4346, https://doi.org/10.1021/jf980144l
. [all data]
Larsen and Frisvad, 1995
Larsen, T.O.; Frisvad, J.C.,
Characterization of volatile metabolites from 47 Penicillium taxa,
Mycol. Res., 1995, 99, 10, 1153-1166, https://doi.org/10.1016/S0953-7562(09)80271-2
. [all data]
Moio, Dekimpe, et al., 1993
Moio, L.; Dekimpe, J.; Etievant, P.; Addeo, F.,
Neutral volatile compounds in the raw milks from different species,
J. Dairy Res., 1993, 60, 2, 199-213, https://doi.org/10.1017/S0022029900027515
. [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]
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]
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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