Hexanoic acid, propyl ester
- Formula: C9H18O2
- Molecular weight: 158.2380
- IUPAC Standard InChI: InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
- IUPAC Standard InChIKey: HTUIWRWYYVBCFT-UHFFFAOYSA-N
- CAS Registry Number: 626-77-7
- 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: Propyl caproate; Propyl hexanoate; n-Propyl n-hexanoate; n-propyl hexanoate
- Permanent link for this species. Use this link for bookmarking this species for future reference.
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Mass spectrum (electron ionization)
Go To: Top, Gas Chromatography, 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
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | TNO Volatile Compounds in Food - Chemical Concepts |
| NIST MS number | 249319 |
Gas Chromatography
Go To: Top, Mass spectrum (electron ionization), 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
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | OV-101 | 200. | 1075. | Komárek, Hornová, et al., 1983 | Column length: 15. m; Column diameter: 0.22 mm |
| Packed | SE-30 | 150. | 1061. | Ashes and Haken, 1974 | Celaton (62-72 mesh); Column length: 3.7 m |
| Packed | SE-30 | 100. | 1077. | Chastrette, Heintz, et al., 1974 | N2, Chromosorb W AW (60-80 mesh); Column length: 3. m |
| Packed | SE-30 | 150. | 1077. | Germaine and Haken, 1969 | Celite 560; Column length: 3.7 m |
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-54 | 1100. | Janzanntti, Franco, et al., 2000 | 2. K/min; Column length: 50. m; Column diameter: 0.21 mm; Tstart: 80. C; Tend: 200. C |
| Capillary | CP Sil 5 CB | 1079. | Kaul and Vats, 1998 | 5. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 280. C |
| Capillary | DB-1 | 1081. | Takeoka, Buttery, et al., 1992 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C |
| Capillary | DB-1 | 1077. | Takeoka, Buttery, et al., 1992 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C |
| Capillary | DB-1 | 1081. | Takeoka, Buttery, et al., 1992 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C |
| Capillary | DB-1 | 1080. | Takeoka, Buttery, et al., 1992 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C |
| Capillary | DB-1 | 1081. | Takeoka, Flath, et al., 1990 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C |
| Capillary | DB-1 | 1081. | Takeoka, Flath, et al., 1990 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 210. C |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-54 | 1114. | Janzanntti, Franco, et al., 2000 | Column length: 50. m; Column diameter: 0.21 mm; Program: 50C (10min) => 2C/min => 75C => 3C/min => 150C => 5C/min => 200C |
| Capillary | DB-5 | 1091. | Andrade, Santos, et al., 1998 | 30. m/0.25 mm/0.25 μm, He; Program: 40C => 2C/min => 60C => 4C/min => 260C |
| Capillary | SE-30 | 1064. | Chretien and Dubois, 1978 | Program: not specified |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Carbowax 20M | 100. | 1313. | Chastrette, Heintz, et al., 1974 | Chromosorb WAW (60-80 mesh); Column length: 3. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | CP Sil 5 CB | 1079. | Pino, Marbot, et al., 2002 | 50. m/0.32 mm/0.4 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min |
| Capillary | SPB-1 | 1076. | Larráyoz, Addis, et al., 2001 | 30. m/0.32 mm/4. μm, He, 45. C @ 13. min, 5. K/min, 240. C @ 5. min |
| Capillary | DB-1 | 1080. | Brat, Brillouet, et al., 2000 | 30. m/0.32 mm/0.25 μm, H2, 40. C @ 3. min, 3. K/min, 245. C @ 20. min |
| Capillary | SE-52 | 1098. | de Pooter, Montens, et al., 1983 | He, 1. K/min; Column length: 150. m; Column diameter: 0.6 mm; Tstart: 10. C; Tend: 200. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1091. | Passos X.S., Castro A.C.M., et al., 2003 | 30. m/0.25 mm/0.25 μm, He; Program: 60C(2min) => 3C/min => 240C => 10C/min => 270C (4.5min) |
| Capillary | DB-5 | 1094. | Beaulieu and Grimm, 2001 | 30. m/0.25 mm/0.25 μm, He; Program: 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min) |
| Capillary | HP-5 | 1089. | Isidorov, Krajewska, et al., 2001 | 30. m/0.25 mm/0.25 μm, He; Program: 50C => 6C/min => 100C => 4C/min => 280C |
| Packed | SE-30 | 1064. | Peng, Ding, et al., 1988 | Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1339. | Malliaa, Fernandez-Garcia, et al., 2005 | 60. m/0.32 mm/1. μm, He, 45. C @ 1. min, 5. K/min, 250. C @ 12. min |
| Capillary | ZB-Wax | 1312. | Ledauphin, Saint-Clair, et al., 2004 | 30. m/0.25 mm/0.15 μm, He, 35. C @ 5. min, 5. K/min, 220. C @ 10. min |
| Capillary | AT-Wax | 1307. | Pino, Marbot, et al., 2002 | 60. m/0.32 mm/0.25 μm, He, 65. C @ 10. min, 2. K/min, 250. C @ 60. min |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Supelcowax-10 | 1324. | Bianchi, Careri, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min) |
| Capillary | CP-Wax 52CB | 1316. | Verzera, Ziino, et al., 2004 | 60. m/0.25 mm/0.25 μm, He; Program: 45C(5min) => 10C/min => 80C => 2C/min => 240C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 MS | 1094. | Pino, Marquez, et al., 2010 | 30. m/0.32 mm/0.25 μm, Helium, 50. C @ 2. min, 4. K/min, 240. C @ 10. min |
| Capillary | DB-5 | 1079. | Scrivanti, Anton, et al., 2009 | 30. m/0.25 mm/0.25 μm, Nitrogen, 2. K/min; Tstart: 40. C; Tend: 230. C |
| Capillary | DB-1 | 1079. | Kumazawa, Itobe, et al., 2008 | 30. m/0.25 mm/0.25 μm, He, 5. K/min; Tstart: 30. C; Tend: 210. C |
| Capillary | DB-5 | 1093. | Fan and Qian, 2006 | 30. m/0.32 mm/1. μm, He, 40. C @ 2. min, 4. K/min, 250. C @ 15. min |
| Capillary | DB-5 | 1100. | Fan and Qian, 2006, 2 | 30. m/0.32 mm/1. μm, N2, 40. C @ 2. min, 6. K/min, 230. C @ 15. min |
| Capillary | DB-5 | 1093. | Fan and Qian, 2005 | 30. m/0.32 mm/0.25 μm, N2, 40. C @ 2. min, 4. K/min, 250. C @ 5. min |
| Capillary | DB-1 | 1077. | Peppard, 1992 | 30. m/0.25 mm/1.0 μm, He, 3. K/min, 250. C @ 30. min; Tstart: 40. C |
| Capillary | DB-1 | 1079. | Peppard, 1992 | 30. m/0.25 mm/1.0 μm, He, 3. K/min, 250. C @ 30. min; Tstart: 40. C |
| Capillary | DB-1 | 1078. | Shiota, 1991 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 50. C; Tend: 240. C |
| Capillary | DB-1 | 1082. | Shiota, 1991 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 50. C; Tend: 240. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 1079. | Robinson, Adams, et al., 2012 | Program: not specified |
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 1096. | Robinson, Adams, et al., 2012 | Program: not specified |
| Capillary | HP-5 MS | 1094. | Pino, Marquez, et al., 2010 | 30. m/0.32 mm/0.25 μm, Helium; Program: not specified |
| Capillary | DB-5 | 1094. | Beaulieu and Lancaster, 2007 | 30. m/0.25 mm/0.25 μm; Program: 50C(1min) => 5C/min => 100C => 10C/min => 250C (9min) |
| Capillary | LM-5 | 1114. | Janzanntti, Franco, et al., 2007 | Helium; Column length: 30. m; Column diameter: 0.25 mm; Program: 50 0C (10 min) 2 oC/min -> 75 0C 3 0C/min -> 150 0C 5 0C/min -> 200 0C |
| Capillary | LM-5 | 1075. | Janzanntti, Franco, et al., 2007 | Helium; Column length: 30. m; Column diameter: 0.25 mm; Program: not specified |
| Capillary | LM-5 | 1100. | Janzanntti, Franco, et al., 2007 | Helium; Column length: 30. m; Column diameter: 0.25 mm; Program: not specified |
| Capillary | SE-30 | 1064. | Liu, Liang, et al., 2007 | Program: not specified |
| Capillary | SPB-5 | 1091. | Crook, Boylston, et al., 2004 | 30. m/0.25 mm/0.25 μm, He; Program: 30C(3min) => 5C/min => 80C => 4C/min => 95C => 5C/min => 115C => 10C/min => 200C |
| Capillary | SE-30 | 1070. | Vinogradov, 2004 | Program: not specified |
| Capillary | SE-30 | 1079. | Vinogradov, 2004 | Program: not specified |
| Capillary | DB-5 | 1097. | Qian and Reineccius, 2003 | 30. m/0.32 mm/1. μm; Program: 35C(4min) => 2C/min => 130C => 4C/min => 250C |
| Capillary | HP-5 | 1092. | Jordán, Goodner, et al., 2002 | 30. m/0.25 mm/0.25 μm; Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1321. | Kumazawa, Itobe, et al., 2008 | 30. m/0.25 mm/0.25 μm, He, 5. K/min; Tstart: 30. C; Tend: 210. C |
| Capillary | Supelcowax-10 | 1315. | Chin, Nazimah, et al., 2007 | 10. m/0.1 mm/0.1 μm, He, 40. C @ 1.5 min, 50. K/min, 240. C @ 2. min |
| Capillary | DB-Wax | 1293. | Fan and Qian, 2006 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 230. C @ 15. min |
| Capillary | DB-Wax | 1319. | Fan and Qian, 2006, 2 | 30. m/0.32 mm/0.25 μm, N2, 40. C @ 2. min, 6. K/min, 230. C @ 15. min |
| Capillary | DB-Wax | 1300. | Fan and Qian, 2005 | 30. m/0.32 mm/0.25 μm, N2, 40. C @ 2. min, 4. K/min, 230. C @ 5. min |
| Capillary | Stabilwax DA | 1337. | Nogueira, Lubachevsky, et al., 2005 | 60. m/0.25 mm/0.5 μm, 40. C @ 5. min, 5. K/min; Tend: 180. C |
| Capillary | DB-Wax | 1320. | Alves and Franco, 2003 | 30. m/0.25 mm/0.5 μm, H2, 50. C @ 10. min, 3. K/min, 200. C @ 10. min |
| Capillary | DB-Wax | 1324. | Werkhoff, Güntert, et al., 1998 | 60. m/0.32 mm/0.25 μm, H2, 3. K/min; Tstart: 60. C; Tend: 220. C |
| Capillary | TC-Wax | 1316. | Shuichi, Masazumi, et al., 1996 | 80. C @ 5. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 240. C |
| Capillary | Supelcowax-10 | 1298. | Girard and Lau, 1995 | 90. m/0.25 mm/0.25 μm, He, 35. C @ 20. min, 2. K/min, 220. C @ 30. min |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1306. | Rowan, Hunt, et al., 2009 | 20. m/0.18 mm/0.18 μm, Helium; Program: 35 0C (1 min) 2/9 0C/min -> 100 0C 8 0C/min -> 200 0C (5 min) |
| Capillary | DB-Wax | 1326. | Valappil, Fan, et al., 2009 | 30. m/0.32 mm/0.50 μm, Helium; Program: 40 0C 7 0C/min -> 110 0C 15 0C/min -> 250 0C (3 min) |
| Capillary | DB-Wax | 1320. | Mattheis, Fan, et al., 2005 | 60. m/0.25 mm/0.25 μm, He; Program: 35C(5min) => 2C/min => 50C => 5C/min => 200C (5min) |
| Capillary | Carbowax 20M | 1286. | Vinogradov, 2004 | Program: not specified |
| Capillary | Carbowax 20M | 1298. | Vinogradov, 2004 | Program: not specified |
| Capillary | DB-Wax | 1337. | Peng, Yang, et al., 1991 | Program: not specified |
References
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Komárek, Hornová, et al., 1983
Komárek, K.; Hornová, L.; Horna, A.; Churácek, J.,
Glass capillary gas chromatography of homologous series of esters. IV. Separation of homologous series of certain halogenopropyl esters of aliphatic carboxylic acids on OV-101,
J. Chromatogr., 1983, 281, 299-303, https://doi.org/10.1016/S0021-9673(01)87889-4
. [all data]
Ashes and Haken, 1974
Ashes, J.R.; Haken, J.K.,
Gas chromatography of homologous esters. VI. Structure-retention increments of aliphatic esters,
J. Chromatogr., 1974, 101, 1, 103-123, https://doi.org/10.1016/S0021-9673(01)94737-5
. [all data]
Chastrette, Heintz, et al., 1974
Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D.,
Analyse chromatographique d'esters aliphatiques saturés. Relations rétention-structure et prévision de la rétention,
Bull. Soc. Chim. Fr., 1974, 9/10,Pt.1, 1852-1856. [all data]
Germaine and Haken, 1969
Germaine, R.W.; Haken, J.K.,
Gas chromatography of homologous esters. Part 1. Simple aliphatic esters,
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Janzanntti, Franco, et al., 2000
Janzanntti, N.S.; Franco, M.R.B.; Lanças, F.M.,
Identificação de compostos voláteis de maçãs (Malus domestica) cultivar fuji, por cromatografia gasosa-espectrometria de massas,
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Kaul and Vats, 1998
Kaul, V.K.; Vats, S.K.,
Essential oil composition of Bothriochloa pertusa and phyletic relationship in aromatic grasses,
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Takeoka, Buttery, et al., 1992
Takeoka, G.R.; Buttery, R.G.; Flath, R.A.,
Volatile constituents of Asian pear (Pyrus serotina),
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Takeoka, Flath, et al., 1990
Takeoka, G.R.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Guentert, M.,
Volatile Constituents of Apricot (Prunus armeniaca),
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Andrade, Santos, et al., 1998
Andrade, E.H.A.; Santos, A.S.; Zoghbi, M.G.B.; Maia, J.G.S.,
Volatile constituents of fruits of Astrocarium vulgare Mart. and Bactris gasipaes H.B.K. (Arecaceae),
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Chretien and Dubois, 1978
Chretien, J.R.; Dubois, J-E.,
Topological Analysis: A Technique for the Physico-Chemical Exploitation of Retention Data in Gas-Liquid Chromatography,
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Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit,
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Comparison of dynamic headspace and simultaneous distillation extraction techniques used for the analysis of the volatile components in three European PDO ewes milk cheeses,
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Brat, Brillouet, et al., 2000
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Volatile compounds in noni (Morinda citrifolia L.) at two ripening stages,
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Essential oil conposition of Bothriochloa Kuntze (Poaceae) from South America and their chemotaxonomy,
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Fan and Qian, 2006, 2
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Identification of aroma compounds in Chinese 'Yanghe Daqu' liquor by normal phase chromatography fractionation followed by gas chromatography/olfactometry,
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Fan and Qian, 2005
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Notes
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, References
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