Butyl 2-methylbutanoate
- Formula: C9H18O2
- Molecular weight: 158.2380
- IUPAC Standard InChIKey: OTKQNSSMCDLVQV-UHFFFAOYSA-N
- CAS Registry Number: 15706-73-7
- 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: Butyl 2-methylbutyrate; Butanoic acid, 2-methyl-, butyl ester; n-Butyl 2-methyl butyrate
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -133.6 ± 0.31 | kcal/mol | Ccb | Verevkin, Beckhaus, et al., 1996 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -145.7 ± 0.29 | kcal/mol | Ccb | Verevkin, Beckhaus, et al., 1996 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -1315.6 ± 0.29 | kcal/mol | Ccb | Verevkin, Beckhaus, et al., 1996 | Corresponding ΔfHºliquid = -145.7 kcal/mol (simple calculation by NIST; no Washburn corrections) |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, 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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Due to licensing restrictions, this spectrum cannot be downloaded.
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 | MASS SPECTRA OF ORGANIC COMPOUNDS, CSIRO, B.H. KENNETT ET AL |
NIST MS number | 69696 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, 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, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-54 | 1048. | Janzanntti, Franco, et al., 2000 | 2. K/min; Column length: 50. m; Column diameter: 0.21 mm; Tstart: 80. C; Tend: 200. C |
Capillary | DB-1 | 1030. | 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 | 1033. | 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 | 1026. | 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 | 1030. | 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 | 1064. | 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 |
Kovats' RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax | 1239. | Rowan, Lane, et al., 1996 | 30. m/0.25 mm/0.25 μm; Program: 40C (10min) => 3C/min => 100C => 5C/min => 220C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 1013. | 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 | 1045. | 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 | RTX-5 | 1043. | Fuhrmann and Grosch, 2002 | Program: not specified |
Capillary | DB-5MS | 1047. | Boulanger and Crouzet, 2000 | 30. m/0.25 mm/0.25 μm, He; Program: 60 0C (3 min) 2 K/min -> 220 0C 5 K/min -> 250 0C (15 min) |
Van Den Dool and Kratz RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1219. | Boulanger and Crouzet, 2000 | 30. m/0.25 mm/0.25 μm, H2; Program: 60 0C (3 min) 2 K/min -> 220 0C 5 K/min -> 250 0C (15 min) |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | SE-30 | 70. | 1031. | Yabumoto, Jennings, et al., 1977 |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 MS | 1041. | Raffo, Kelderer, et al., 2009 | 30. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 4. K/min, 250. C @ 5. min |
Capillary | DB-5 | 1038. | Xu, Fan, et al., 2007 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 250. C @ 5. min |
Capillary | HP-5 | 1044. | Gallori, Flamini, et al., 2001 | 30. m/0.25 mm/0.25 μm, N2, 60. C @ 10. min, 5. K/min; Tend: 220. C |
Capillary | OV-101 | 1020. | Camciuc, Bessière, et al., 1998 | 50. m/0.22 mm/1. μm, He, 100. C @ 1. min, 1. K/min; Tend: 220. C |
Capillary | OV-101 | 1029. | 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 | 1038. | 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 | BPX-5 | 1042. | 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 | CP-Sil 8CB-MS | 1038. | Profitt, Schatz, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C(3 min) 3 0C/min -> 100 0C 2.7 0C/min -> 140 0C 2.4 0C/min -> 180 0C 6 0C/min -> 260 0C |
Capillary | LM-5 | 1064. | 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 | 1029. | Janzanntti, Franco, et al., 2007 | Helium; Column length: 30. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | LM-5 | 1048. | Janzanntti, Franco, et al., 2007 | Helium; Column length: 30. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | VB-5 | 1028. | Karlshøj, Nielsen, et al., 2007 | 60. m/0.25 mm/1. μm, He; Program: 35C(1min) => 4C/min => 175C => 10C/min => 260C |
Capillary | CP-Sil | 1038. | Proffit, 2007 | 30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C (3 min) 3 0C/min -> 100 0C 2.7 0C/min -> 140 0C 2.4 0C/min -> 180 0C 6 0C/min -> 250 0C |
Capillary | SPB-5 | 1036. | 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 | 1029. | Vinogradov, 2004 | Program: not specified |
Normal alkane RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Carbowax 20M | 100. | 1234. | Yabumoto, Jennings, et al., 1977 |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1228. | Xu, Fan, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 4. K/min, 230. C @ 5. min |
Capillary | Innowax | 1241. | 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 | DB-Wax | 1253. | Franco and Shibamoto, 2000 | He, 50. C @ 8. min, 3. K/min; Column length: 30. m; Column diameter: 0.2 mm; Tend: 180. C |
Capillary | DB-Wax | 1232. | Umano, Hagi, et al., 2000 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; Tend: 200. C |
Capillary | Supelcowax-10 | 1231. | Girard and Lau, 1995 | 90. m/0.25 mm/0.25 μm, He, 35. C @ 20. min, 2. K/min, 220. C @ 30. min |
Capillary | Carbowax 20M | 1226. | Anker, Jurs, et al., 1990 | 2. K/min; Column length: 80. m; Column diameter: 0.2 mm; Tstart: 70. C; Tend: 170. C |
Capillary | Supelcowax-10 | 1233. | Ha and Lindsay, 1989 | 60. m/0.32 mm/0.25 μm, He, 50. C @ 15. min, 2. K/min; Tend: 230. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | FFAP | 1235. | 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 | 1219. | 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 | 1219. | Rowan, Hunt, et al., 2009, 2 | 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 | 1236. | 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 | FFAP | 1240. | Lara, Echeverría, et al., 2007 | 50. m/0.2 mm/0.33 μm, He; Program: 70C(1min) => 3C/min => 142C => 5C/min => 225C (10min) |
Capillary | FFAP | 1240. | Lopez, Villatoro, et al., 2007 | 50. m/0.2 mm/0.33 μm, He; Program: 70C(1min) => 3C/min => 142C => 5C/min => 225C(10min) |
Capillary | DB-Wax | 1235. | 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 | FFAP | 1240. | Echeverría, Correa, et al., 2004 | 50. m/0.2 mm/0.33 μm, He; Program: 70C(1min) => 3C/min => 142C => 5C/min => 225C(10min) |
Capillary | HP-Innowax FSC | 1241. | Kivcak, Akay, et al., 2004 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
Capillary | Carbowax 20M | 1226. | Vinogradov, 2004 | Program: not specified |
Capillary | HP-FFAP | 1240. | Echeverria, Fuentes, et al., 2003 | 50. m/0.2 mm/0.33 μm, He; Program: 70C(1min) => 3C/min => 142C => 5C/min => 225C (10min) |
Capillary | HP-Innowax FSC | 1244. | Kaya, Demirci, et al., 2003 | 60. m/0.25 mm/0.25 μm, N2; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
Capillary | Innowax | 1241. | Ahmed, Choudhary, et al., 2000 | He; Column length: 60. m; Column diameter: 0.25 mm; Program: 60 0C (10 min) 4 K/min -> 220 0C (10 min) 1 K/min -> 240 0C |
Capillary | DB-Wax | 1231. | Mattheis, Buchanan, et al., 1992 | 60. m/0.25 mm/0.25 μm, He; Program: 35C (5min) => 2C/min => 50C => 5C/min => 200C(5min) |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, 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.
Verevkin, Beckhaus, et al., 1996
Verevkin, S.P.; Beckhaus, H.-D.; Belen'kaja, R.S.; Rakus, K.; Ruchardt, C.,
Geminal substituent effects Part 9. Standard enthalpies of formation and strain free increments of branched esters and ethers,
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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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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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Biosynthesis of 2-methylbutyl, 2-methyl-2-butenyl, and 2-methylbutanoate esters in Red Delicious and Granny Smith apples using deuterium-labeled substrates,
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Character impact odorants of the apple cultivars Elstar and Cox Orange,
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Free and bound flavour components of Amazonian fruits: 2. cupuacu volatile compounds,
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Impact of thermal and nonthermal processing technologies on unfermented apple cider aroma vilatiles,
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Volatile Emission after Controlled Atmosphere Storage of Mondial Gala Apples (Malus domestica): Relationship to Some Involved Enzyme Activities,
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Lopez, Villatoro, et al., 2007
Lopez, M.L.; Villatoro, C.; Fuentes, T.; Graell, J.; Lara, I.; Echeverria, G.,
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Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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