Propanoic acid, propyl ester
- Formula: C6H12O2
- Molecular weight: 116.1583
- IUPAC Standard InChIKey: MCSINKKTEDDPNK-UHFFFAOYSA-N
- CAS Registry Number: 106-36-5
- 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: Propionic acid, propyl ester; n-Propyl propionate; Propyl propionate; Propionic acid n-propyl ester; Propyl propanoate; n-Propyl propanoate; Propylester kyseliny propionove; Propyl ester of propanoic acid; n-Propyl n-propionate; n-Propyl n-propanoate; NSC 72022
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Gas phase ion energetics data
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: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.96 | PE | Benoit and Harrison, 1977 | Vertical value |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, 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-1 | 333. | 792.6 | Hu, Lu, et al., 2006 | |
Capillary | DB-1 | 80. | 778.99 | Mijin and Antonovic, 2006 | 30. m/0.256 mm/0.25 μm, N2 |
Capillary | DB-5 | 80. | 800. | Mijin and Antonovic, 2006 | 60. m/0.321 mm/0.25 μm, N2 |
Capillary | SE-30 | 100. | 795. | Haken and Korhonen, 1985 | Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 120. | 785. | Haken and Korhonen, 1985 | Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 80. | 807. | Haken and Korhonen, 1985 | Column length: 25. m; Column diameter: 0.33 mm |
Capillary | OV-101 | 100. | 794. | Horna, Táborský, et al., 1985 | N2; Column length: 19. m; Column diameter: 0.28 mm |
Capillary | OV-101 | 80. | 792. | Komárek, Hornová, et al., 1983 | Column length: 15. m; Column diameter: 0.22 mm |
Capillary | OV-101 | 80. | 792. | Komárek, Hornová, et al., 1983, 2 | Column length: 15. m; Column diameter: 0.22 mm |
Packed | Apiezon L | 120. | 752. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apiezon L | 160. | 759. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apiezon L | 70. | 752. | Bogoslovsky, Anvaer, et al., 1978 | |
Packed | SE-30 | 150. | 789. | Ashes and Haken, 1974 | Celaton (62-72 mesh); Column length: 3.7 m |
Packed | SE-30 | 100. | 797. | Chastrette, Heintz, et al., 1974 | N2, Chromosorb W AW (60-80 mesh); Column length: 3. m |
Packed | SE-30 | 100. | 792. | Zarazir, Chovin, et al., 1970 | Chromosorb W; Column length: 2. m |
Packed | SE-30 | 150. | 787. | Germaine and Haken, 1969 | Celite 560; Column length: 3.7 m |
Packed | Apiezon L | 130. | 751. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Packed | Apiezon L | 70. | 752. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Kovats' RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 796. | 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 | 796. | 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-30 | 789. | Chretien and Dubois, 1978 | Program: not specified |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-351 | 100. | 1065. | Haken and Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 120. | 1064. | Haken and Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 80. | 1039. | Haken and Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | SP-1000 | 100. | 1042. | Horna, Táborský, et al., 1985 | N2; Column length: 46. m; Column diameter: 0.23 mm |
Packed | Carbowax 20M | 100. | 1040. | Chastrette, Heintz, et al., 1974 | Chromosorb WAW (60-80 mesh); Column length: 3. m |
Packed | Carbowax 20M | 100. | 1050. | Zarazir, Chovin, et al., 1970 | Chromosorb W; Column length: 2. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 792.4 | Sun and Stremple, 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 325. C |
Capillary | SE-52 | 814. | 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 | 807. | Beaulieu and Grimm, 2001 | 30. m/0.25 mm/0.25 μm, He; Program: 50C (1min) => 5C/min => 100C => 10C/min => 250C (9min) |
Capillary | BPX-5 | 809. | Bauchot, Mottram, et al., 1998 | 50. m/0.32 mm/0.50 μm, He; Program: 0 0C (8 min) -> (1 min) -> 50 0C (2 min) 2.5 0C/min -> 100 0C 6 0C/min -> 250 0C |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP-Wax 52CB | 1047. | Kourkoutas, Elmore, et al., 2006 | 60. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 250. C |
Capillary | DB-Wax | 1080. | 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 |
Van Den Dool and Kratz RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Supelcowax-10 | 1056. | 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) |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 802. | Zenkevich, Eliseenkov, et al., 2011 | 25. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; Tstart: 40. C; Tend: 220. C |
Capillary | HP-5 | 811. | Isidorov, Purzynska, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 3. K/min; Tend: 200. C |
Capillary | OV-101 | 785. | Anker, Jurs, et al., 1990 | 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
Packed | Apiezon L | 814. | Dahlmann, Köser, et al., 1979 | Chromosorb G-AW-DMCS, 10. K/min; Column length: 2. m; Tstart: 25. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | BPX-5 | 809. | Ortiz, Echeverra, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium; Program: 70 0C (1 min) 3 0C/min -> 142 0C 5 0C/min -> 225 0C (10 min) |
Capillary | VB-5 | 807. | Karlshøj, Nielsen, et al., 2007 | 60. m/0.25 mm/1. μm, He; Program: 35C(1min) => 4C/min => 175C => 10C/min => 260C |
Capillary | SE-30 | 789. | Liu, Liang, et al., 2007 | Program: not specified |
Capillary | HP-5 | 801. | Thierry, Maillard, et al., 2005 | 60. m/0.32 mm/1. μm; Program: not specified |
Capillary | SE-30 | 785. | Vinogradov, 2004 | Program: not specified |
Capillary | HP-5MS | 810. | Ansorena, Gimeno, et al., 2001 | 30. m/0.25 mm/0.25 μm, He; Program: 40C (10min) => 3C/min => 120C => 10C/min => 250C (5min) |
Capillary | Methyl Silicone | 789. | N/A | Program: not specified |
Capillary | Methyl Silicone | 793. | Estrada and Gutierrez, 1999 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Supelcowax-10 | 1025. | 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 | 1043. | Hayata, Sakamoto, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min, 220. C @ 10. min |
Capillary | Carbowax 20M | 1010. | Anker, Jurs, et al., 1990 | 2. K/min; Column length: 80. m; Column diameter: 0.2 mm; Tstart: 70. C; Tend: 170. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | FFAP | 1008. | Ortiz, Echeverra, et al., 2009 | 50. m/0.20 mm/0.33 μm, Helium; Program: 70 0C (1 min) 3 0C/min -> 142 0C 5 0C/min -> 225 0C (10 min) |
Capillary | DB-Wax | 1032. | 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 | 1045. | 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 | 1023. | Vinogradov, 2004 | Program: not specified |
Capillary | DB-Wax | 1059. | Peng, Yang, et al., 1991 | Program: not specified |
References
Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Benoit and Harrison, 1977
Benoit, F.M.; Harrison, A.G.,
Predictive value of proton affinity. Ionization energy correlations involving oxygenated molecules,
J. Am. Chem. Soc., 1977, 99, 3980. [all data]
Hu, Lu, et al., 2006
Hu, X.-F.; Lu, C.-H.; Yin, C.-S.,
Modeling Gas Chromatographic Retention Indices of Oxygen-containing Compounds by Novel Atom-type Topological Indices,
Chinese Journal of Chemical Physics, 2006, 19, 3, 243-247, https://doi.org/10.1360/cjcp2006.19(3).243.5
. [all data]
Mijin and Antonovic, 2006
Mijin, D.; Antonovic, D.G.,
The temperature dependence of the retention index for n-alkyl esters of acetic, propionic, cyclohexanecarboxylic, benzoic and phenylacetic acid on DB-1 and DB-5 capillary columns,
J. Serb. Chem. Soc., 2006, 71, 6, 629-637, https://doi.org/10.2298/JSC0606629M
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Haken and Korhonen, 1985
Haken, J.K.; Korhonen, I.O.O.,
Gas chromatography of homologous esters. XXVII. Retention increments of C1-C18 primary alkanols and their 2-chloropropanoyl and 3-chloropropanoyl derivatives on SE-30 and OV-351 capillary columns,
J. Chromatogr., 1985, 319, 131-142, https://doi.org/10.1016/S0021-9673(01)90548-5
. [all data]
Horna, Táborský, et al., 1985
Horna, A.; Táborský, J.; Churácek, J.; Dufka, O.,
Chromatography of monomers. IV. Gas-liquid chromatographic studies of C1-C6 n-alkyl and C3-C6 isoalkyl acrylates and their hydrogen halide and halogen addition derivatives,
J. Chromatogr., 1985, 348, 141-149, https://doi.org/10.1016/S0021-9673(01)92447-1
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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]
Komárek, Hornová, et al., 1983, 2
Komárek, K.; Hornová, L.; Horna, A.; Churácek, J.,
Glass capillary gas chromatography of homologous series of esters. III. Separation of alkyl halogenopropionates and halogenobutyrates on OV-101,
J. Chromatogr., 1983, 262, 316-320, https://doi.org/10.1016/S0021-9673(01)88112-7
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Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S.,
Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [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]
Zarazir, Chovin, et al., 1970
Zarazir, D.; Chovin, P.; Guiochon, G.,
Identification of hydroxylic compounds and their derivatives by gas chromatography,
Chromatographia, 1970, 3, 4, 180-195, https://doi.org/10.1007/BF02269018
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Germaine and Haken, 1969
Germaine, R.W.; Haken, J.K.,
Gas chromatography of homologous esters. Part 1. Simple aliphatic esters,
J. Chromatogr., 1969, 43, 33-42, https://doi.org/10.1016/S0021-9673(00)99162-3
. [all data]
Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E.,
Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen,
Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745
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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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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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Sun and Stremple, 2003
Sun, G.; Stremple, P.,
Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [all data]
de Pooter, Montens, et al., 1983
de Pooter, H.L.; Montens, J.P.; Willaert, G.A.; Dirinck, P.J.; Schamp, N.M.,
Treatment of golden delicious apples with aldehydes and carboxylic acids: effect on the headspace composition,
J. Agric. Food Chem., 1983, 31, 4, 813-818, https://doi.org/10.1021/jf00118a034
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Beaulieu and Grimm, 2001
Beaulieu, J.C.; Grimm, C.C.,
Identification of volatile compounds in cantaloupe at various developmental stages using solid phase microextraction,
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Bauchot, Mottram, et al., 1998
Bauchot, A.D.; Mottram, D.S.; Dodson, A.T.; John, P.,
Effect of aminocyclopropane-1-carboxylic acid oxidase antisense gene on the formation of volatile esters in cantaloupe charentais melon (Cv. Védrandais),
J. Agric. Food Chem., 1998, 46, 11, 4787-4792, https://doi.org/10.1021/jf980692z
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Kourkoutas, Elmore, et al., 2006
Kourkoutas, D.; Elmore, J.S.; Mottram, D.S.,
Comparison of the volatile compositions and flavour properties of cantaloupe, Galia and honeydew muskmelons,
Food Chem., 2006, 97, 1, 95-102, https://doi.org/10.1016/j.foodchem.2005.03.026
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Malliaa, Fernandez-Garcia, et al., 2005
Malliaa, S.; Fernandez-Garcia, E.; Bosset, J.O.,
Comparison of purge and trap and solid phase microextraction techniques for studying the volatile aroma compounds of three European PDO hard cheeses,
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Bianchi, Careri, et al., 2007
Bianchi, F.; Careri, M.; Mangia, A.; Musci, M.,
Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness,
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Zenkevich, Eliseenkov, et al., 2011
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N.; Ukolov, A.I.,
Identification of the products of nonregioselective organic reactions by chromatography - mass spectrometry: chloro derivatives of dialkyl ethers,
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Isidorov, Purzynska, et al., 2006
Isidorov, V.; Purzynska, A.; Modzelewska, A.; Serowiecka, M.,
Distribution coefficients of aliphatic alcohols, carbonyl compounds and esters between air and Carboxen/polydimethylsiloxane fiber coating,
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Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A.,
Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups,
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Dahlmann, Köser, et al., 1979
Dahlmann, G.; Köser, H.J.K.; Oelert, H.H.,
Multiple korrelation von retentionsindizes,
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Ortiz, Echeverra, et al., 2009
Ortiz, A.; Echeverra, G.; Graell, J.; Lara, I.,
Calcium dips enhance volatile emission of cold-stored Fuji Kiki-8 apples,
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Karlshøj, Nielsen, et al., 2007
Karlshøj, K.; Nielsen, P.V.; Larsen, T.O.,
Prediction of Penicillium expansum Spoilage and Patulin Concentration in Apples Used for Apple Juice Production by Electronic Nose Analysis,
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Liu, Liang, et al., 2007
Liu, F.; Liang, Y.; Cao, C.; Zhou, N.,
QSPR study of GC retention indices for saturated esters on seven stationary phases based on novel topological indices,
Talanta, 2007, 72, 4, 1307-1315, https://doi.org/10.1016/j.talanta.2007.01.038
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Thierry, Maillard, et al., 2005
Thierry, A.; Maillard, M.-B.; Bonnarme, P.; Roussel, E.,
The addition of Propionibacterium freudenreichii to raclette cheese induces biochemical changes and enhances flavor development,
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Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Ansorena, Gimeno, et al., 2001
Ansorena, D.; Gimeno, O.; Astiasarán, I.; Bello, J.,
Analysis of volatile compounds by GC-MS of a dry fermented sausage: chorizo de Pamplona,
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Estrada and Gutierrez, 1999
Estrada, E.; Gutierrez, Y.,
Modeling chromatographic parameters by a novel graph theoretical sub-structural approach,
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Chin, Nazimah, et al., 2007
Chin, S.T.; Nazimah, S.A.H.; Quek, S.Y.; Che Man, Y.B.; Rahman, R.A.; Hashim, D.M.,
Analysis of volatile compounds from Malaysian durians (Durio zibethinus) using headspace SPME coupled to fast GC-MS,
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Hayata, Sakamoto, et al., 2002
Hayata, Y.; Sakamoto, T.; Kozuka, H.; Sakamoto, K.; Osajima, Y.,
Analysis of aromatic volatile compounds in 'Miyabi' melon (Cucumis melo L.) using the Porapak Q column,
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Rowan, Hunt, et al., 2009
Rowan, D.D.; Hunt, M.B.; Dimouro A.; Alspach P.A.; Weskett R.; Volz, R.K.; Gardiner, S.E.; Chagne, D.,
Profiling fruit volatiles in the progeny of a Royal Gala x Granny Smith apple (Malus x domestica) cross,
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Mattheis, Fan, et al., 2005
Mattheis, J.P.; Fan, X.; Argenta, L.C.,
Interactive Responses of Gala Apple Fruit Volatile Production to Controlled Atmosphere Storage and Chemical Inhibition of Ethylene Action,
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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]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
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