Propanoic acid, 2-methyl-, butyl ester
- Formula: C8H16O2
- Molecular weight: 144.2114
- IUPAC Standard InChIKey: JSLCOZYBKYHZNL-UHFFFAOYSA-N
- CAS Registry Number: 97-87-0
- 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: Isobutyric acid, butyl ester; Butyl isobutyrate; n-Butyl isobutyrate; Isobutyric acid n-butyl ester; Butyl ester of 2-methylpropanoic acid; Butyl isobutanoate; Butyl 2-methylpropanoate
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IR Spectrum
Go To: Top, Mass spectrum (electron ionization), 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
Gas Phase Spectrum
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Sadtler Research Labs Under US-EPA Contract |
State | gas |
Mass spectrum (electron ionization)
Go To: Top, IR Spectrum, 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
View image of digitized spectrum (can be printed in landscape orientation).
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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. |
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NIST MS number | 4078 |
Gas Chromatography
Go To: Top, IR Spectrum, 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 | 80. | 937. | Komárek, Hornová, et al., 1983 | Column length: 15. m; Column diameter: 0.22 mm |
Packed | Apiezon L | 120. | 895. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apiezon L | 160. | 908. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apiezon L | 130. | 894. | Bogoslovsky, Anvaer, et al., 1978 | |
Packed | SE-30 | 150. | 931. | Ashes and Haken, 1974 | Celaton (62-72 mesh); Column length: 3.7 m |
Packed | SE-30 | 100. | 936. | Chastrette, Heintz, et al., 1974 | N2, Chromosorb W AW (60-80 mesh); Column length: 3. m |
Packed | OV-1 | 150. | 933. | Ashes and Haken, 1971 | |
Packed | Squalane | 70. | 891. | Mira and Sanchez, 1970 | Chromosorb G |
Packed | SE-30 | 100. | 952. | Zarazir, Chovin, et al., 1970 | Chromosorb W; Column length: 2. m |
Packed | SE-30 | 150. | 933. | Germaine and Haken, 1969 | Celite 560; Column length: 3.7 m |
Packed | Apiezon L | 130. | 894. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Packed | Apiezon L | 190. | 898. | 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 | 943. | 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 | 944. | 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 | 935. | 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 | 936. | 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 | 931. | 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. | 1145. | Chastrette, Heintz, et al., 1974 | Chromosorb WAW (60-80 mesh); Column length: 3. m |
Packed | Carbowax 20M | 100. | 1197. | Zarazir, Chovin, et al., 1970 | Chromosorb W; Column length: 2. m |
Kovats' RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1149. | Umano, Shoji, et al., 1986 | N2, 60. C @ 10. min, 2. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 200. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SPB-5 | 954. | Balbontin, Gaete-Eastman, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 2. min, 20. K/min, 220. C @ 2. min |
Capillary | HP-5MS | 955. | Pino, Mesa, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 952. | Eri, Khoo, et al., 2000 | 60. m/0.25 mm/0.25 μm, He; Program: -20C (5min) => 10C/min => 100C => 4C/min => 200C => 10C/min => 280C |
Van Den Dool and Kratz RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Supelcowax-10 | 1154. | 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, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | SE-30 | 70. | 944. | Yabumoto, Jennings, et al., 1977 |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 MS | 911. | Forero, Quijano, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 4. min, 4. K/min, 230. C @ 10. min |
Capillary | DB-1 | 934. | Kumazawa, Itobe, et al., 2008 | 30. m/0.25 mm/0.25 μm, He, 5. K/min; Tstart: 30. C; Tend: 210. C |
Capillary | OV-101 | 939. | Anker, Jurs, et al., 1990 | 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
Capillary | SE-30 | 945. | Alves and Jennings, 1979 | Helium, 2. K/min; Tstart: 70. C; Tend: 170. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-30 | 931. | Liu, Liang, et al., 2007 | Program: not specified |
Capillary | SE-30 | 939. | Vinogradov, 2004 | Program: not specified |
Normal alkane RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Carbowax 20M | 100. | 1147. | Yabumoto, Jennings, et al., 1977 |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1149. | Kumazawa, Itobe, et al., 2008 | 30. m/0.25 mm/0.25 μm, He, 5. K/min; Tstart: 30. C; Tend: 210. C |
Capillary | Innowax | 1159. | Suleimenov, Atazharova, et al., 2003 | He, 60. C @ 10. min, 4. K/min, 220. C @ 10. min; Column length: 60. m; Column diameter: 0.25 mm |
Capillary | Carbowax 20M | 1139. | 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 | 1129. | 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 | Carbowax 20M | 1139. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, IR Spectrum, 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]
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]
Ashes and Haken, 1971
Ashes, J.R.; Haken, J.K.,
Gas chromatography of homologous esters. Part V. Retention of aliphatic esters on non-polar, donar and acceptor stationary phases,
J. Chromatogr., 1971, 60, 33-44, https://doi.org/10.1016/S0021-9673(00)95527-4
. [all data]
Mira and Sanchez, 1970
Mira, J.M.; Sanchez, L.G.,
Polarity of the Gas Chromatographic Stationary Phases and Retention Indices of Aliphatic Esters, Ketones and Alcohols,
Anal. Chim. Acta., 1970, 50, 2, 315-321, https://doi.org/10.1016/0003-2670(70)80071-X
. [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
. [all data]
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
. [all data]
Takeoka, Flath, et al., 1990
Takeoka, G.R.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Guentert, M.,
Volatile Constituents of Apricot (Prunus armeniaca),
J. Agric. Food Chem., 1990, 38, 2, 471-477, https://doi.org/10.1021/jf00092a031
. [all data]
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,
J. Chromatogr., 1978, 158, 43-56, https://doi.org/10.1016/S0021-9673(00)89954-9
. [all data]
Umano, Shoji, et al., 1986
Umano, K.; Shoji, A.; Hagi, Y.; Shibamoto, T.,
Volatile constituents of peel of quince fruit, Cydonia oblonga Miller,
J. Agric. Food Chem., 1986, 34, 4, 593-596, https://doi.org/10.1021/jf00070a003
. [all data]
Balbontin, Gaete-Eastman, et al., 2007
Balbontin, C.; Gaete-Eastman, C.; Vergara, M.; Herrera, R.; Moya-Leon, M.A.,
Treatment with 1-MCP and the role of ethylene in aroma development of mountain papaya fruit,
Postharvest Biol. Technol., 2007, 43, 1, 67-77, https://doi.org/10.1016/j.postharvbio.2006.08.005
. [all data]
Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R.,
Volatile components from mango (Mangifera indica L.) cultivars,
J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633
. [all data]
Eri, Khoo, et al., 2000
Eri, S.; Khoo, B.K.; Lech, J.; Hartman, T.G.,
Direct thermal desorption-gas chromatography and gas chromatography-mass spectrometry profiling of hop (Humulus lupulus L.) essential oils in support of varietal characterization,
J. Agric. Food Chem., 2000, 48, 4, 1140-1149, https://doi.org/10.1021/jf9911850
. [all data]
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,
J. Sep. Sci., 2007, 39, 4, 563-572, https://doi.org/10.1002/jssc.200600393
. [all data]
Yabumoto, Jennings, et al., 1977
Yabumoto, K.; Jennings, W.G.; Yamaguchi, M.,
Gas chromatographic retention as identification criteria,
Anal. Biochem., 1977, 78, 1, 244-251, https://doi.org/10.1016/0003-2697(77)90029-X
. [all data]
Forero, Quijano, et al., 2008
Forero, M.D.; Quijano, C.E.; Pino, J.A.,
Volatile compounds of Chile pepper (Capsicum annuum L. var. glabriusculum) at two ripening stages,
Flavour Fragr. J., 2008, 24, 1, 25-30, https://doi.org/10.1002/ffj.1913
. [all data]
Kumazawa, Itobe, et al., 2008
Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T.,
A new approach to estimate the in-mouth release characteristics of odorants in chewing gum,
Food Science and Technology Research, 2008, 14, 3, 269-276, https://doi.org/10.3136/fstr.14.269
. [all data]
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,
Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006
. [all data]
Alves and Jennings, 1979
Alves, S.; Jennings, W.G.,
Volatile composition of certain Amazonian fruits,
Food Chem., 1979, 4, 2, 149-159, https://doi.org/10.1016/0308-8146(79)90039-6
. [all data]
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
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Suleimenov, Atazharova, et al., 2003
Suleimenov, E.M.; Atazharova, G.A.; Demirchi, B.; Baser, K.H.C.; Adekenov, S.M.,
Essential oil composition of Artemisia Lercheana and A. Sieversiana of Kazakhstan flora
in Recent problems of development of new medicines of natural origin, Proceedings of symposium, St.Petersburg - Pushkin, 2003, 382-385. [all data]
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,
J. Agric. Food Chem., 2009, 57, 11, 4931-4938, https://doi.org/10.1021/jf9003576
. [all data]
Notes
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
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