Methyl isovalerate
- Formula: C6H12O2
- Molecular weight: 116.1583
- IUPAC Standard InChI: InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
- IUPAC Standard InChIKey: OQAGVSWESNCJJT-UHFFFAOYSA-N
- CAS Registry Number: 556-24-1
- 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: Butanoic acid, 3-methyl-, methyl ester; Isovaleric acid, methyl ester; Methyl isopentanoate; Methyl 3-methylbutanoate; Methyl 3-methylbutyrate; 3-Methylbutanoic acid methyl ester; UN 2400
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Gas phase thermochemistry 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -497.9 ± 7.5 | kJ/mol | Ccb | Hancock, Watson, et al., 1954 | Heat of formation derived by Cox and Pilcher, 1970 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry 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. | 761.3 | Hu, Lu, et al., 2006 | |
| Packed | SE-30 | 150. | 763. | Ashes and Haken, 1974 | Celaton (62-72 mesh); Column length: 3.7 m |
| Packed | SE-30 | 100. | 767. | Chastrette, Heintz, et al., 1974 | N2, Chromosorb W AW (60-80 mesh); Column length: 3. m |
| Packed | SE-30 | 150. | 764. | 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 | HP-5MS | 765. | Hazzit, Baaliouamer, et al., 2006 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 8. min, 2. K/min, 280. C @ 30. min |
| Packed | Apiezon L | 741. | Rasmussen, 1983 | Chromosorb W HMDS HP (00-120 mesh), 4. K/min; Column length: 1.2 m; Tstart: 50. C; Tend: 200. C |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Packed | Apiezon L | 742. | Rasmussen, 1983 | Chromosorb W HMDS HP (00-120 mesh); Column length: 1.2 m; Program: not specified |
| Capillary | SE-30 | 763. | 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. | 1019. | Chastrette, Heintz, et al., 1974 | Chromosorb WAW (60-80 mesh); Column length: 3. m |
Kovats' RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1025. | Garruti, Franco, et al., 2001 | H2; Column length: 30. m; Column diameter: 0.25 mm; Program: 50 0C (8 min) 4 K/min -> 110 0C 16 K/min -> 200 0C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 770. | Scheidig, Czerny, et al., 2007 | 30. m/0.32 mm/0.24 μm, He, 40. C @ 2. min, 6. K/min, 240. C @ 10. min |
| Capillary | DB-5 | 766. | Wu, Zorn, et al., 2007 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VF-5MS | 775.1 | Tret'yakov, 2007 | 30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C |
| Capillary | SE-54 | 775. | Jagella and Grosch, 1999 | 30. m/0.32 mm/0.25 μm, He; Program: 35C(2min) => 40C/min => 65C => 6C/min => 250C |
| Capillary | BPX-5 | 778. | Owens J.D., Allagheny N., et al., 1997 | 50. m/0.32 mm/0.5 μm, He; Program: OC => 60C/min => 60C(5min) => 4C/min => 250C(20min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-FFAP | 1022. | Scheidig, Czerny, et al., 2007 | 30. m/0.32 mm/0.24 μm, He, 40. C @ 2. min, 6. K/min, 240. C @ 10. min |
| Capillary | ZB-Wax | 1019. | Wu, Zorn, et al., 2007 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
| Capillary | LM-120 | 1059. | Pinto, Guedes, et al., 2006 | 50. m/0.25 mm/0.5 μm, 3. K/min, 240. C @ 30. min; Tstart: 50. C |
| Packed | Carbowax 20M | 1013. | van den Dool and Kratz, 1963 | Celite 545, 4.6 K/min; Tstart: 75. C; Tend: 228. C |
Van Den Dool and Kratz RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1011. | Cantergiani, Brevard, et al., 2001 | 30. m/0.25 mm/0.25 μm; Program: 20C(30s) => fast => 60C => 4C/min => 220C (20min) |
| Capillary | FFAP | 1017. | Tairu, Hofmann, et al., 2000 | 30. m/0.32 mm/0.25 μm, He; Program: 35C (2min) => 40C/min => 60C (2min) => 6C/min => 180C (5min) => 10C/min => 230C (5min) |
| Capillary | FFAP | 1010. | Jagella and Grosch, 1999 | 30. m/0.32 mm/0.25 μm, He; Program: 40C(1min) => 40C/min => 60C => 6C/min => 230C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 770. | Figuérédo, Cabassu, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 5. K/min, 300. C @ 5. min |
| Capillary | HP-5 | 781.3 | Leffingwell and Alford, 2005 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min |
| Capillary | MDN-5 | 775. | van Loon, Linssen, et al., 2005 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 4. min, 4. K/min, 270. C @ 5. min |
| Capillary | RTX-5 | 785. | Tokitomo, Steihaus, et al., 2005 | 60. m/0.53 mm/1.5 μm, Helium, 6. K/min; Tstart: 0. C; Tend: 240. C |
| Capillary | HP-5 | 766. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
| Capillary | HP-5 | 766. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
| Capillary | HP-5 | 766. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
| Capillary | HP-5 | 776. | Larsen and Frisvad, 1995 | 35. C @ 2. min, 6. K/min; Tend: 200. C |
| Capillary | DB-1 | 764. | Peppard, 1992 | 30. m/0.25 mm/1.0 μm, He, 3. K/min, 250. C @ 30. min; Tstart: 40. C |
| Capillary | DB-1 | 764. | Habu, Flath, et al., 1985 | 3. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 0. C; Tend: 250. C |
| Capillary | SE-30 | 761. | Dirinck, de Pooter, et al., 1981 | N2, 2. K/min; Column length: 200. m; Column diameter: 0.6 mm; Tstart: 20. C; Tend: 220. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 776. | Rotsatschakul, Visesanguan, et al., 2009 | 60. m/0.25 mm/0.25 μm, Helium; Program: 30 0C (2 min) 2 0Cmin -> 60 0C 10 0C/min -> 100 0C 20 0C/min -> 140 0C 10 0C/min -> 200 0C (10 min) |
| Capillary | SLB-5 MS | 773. | Costa, De Fina, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C 3 0C/min -> 250 0C (1 min) 10 0C/min -> 300 0C (5 min) |
| Capillary | SLB-5 MS | 772. | Costa, De Fina, et al., 2008 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
| Capillary | SE-30 | 763. | Liu, Liang, et al., 2007 | Program: not specified |
| Capillary | DB-5 | 773. | Tokitomo, Steihaus, et al., 2005 | 30. m/0.32 mm/0.25 μm, Helium; Program: 40 0C (2 min) 40 0C/min -> 60 0C (2 min) 6 0C/min -> 180 0C 10 0C/min -> 240 0C (5 min) |
| Capillary | DB-5MS | 793. | Maia, Andrade, et al., 2004 | 30. m/0.25 mm/0.25 μm, He; Program: 40C => 2C/min => 60C => 4C/min => 260C |
| Capillary | SE-30 | 764. | Vinogradov, 2004 | Program: not specified |
| Capillary | Methyl Silicone | 761. | Estrada and Gutierrez, 1999 | Program: not specified |
| Capillary | DB-1 | 766. | Marlatt, Ho, et al., 1992 | 30. m/0.25 mm/0.25 μm; Program: not specified |
| Capillary | DB-1 | 754. | Takeoka, Flath, et al., 1988 | 30. m/0.25 mm/0.25 μm, H2; Program: 30C (2min) => 2C/min => 150C => 4C/min => 250C |
| Capillary | DB-1 | 758. | Takeoka, Flath, et al., 1988 | 30. m/0.25 mm/0.25 μm, H2; Program: 30C (2min) => 2C/min => 150C => 4C/min => 250C |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-Innowax | 1020. | Wijaya, Ulrich, et al., 2005 | 15. m/0.25 mm/1. μm, 45. C @ 5. min, 10. K/min, 210. C @ 5. min |
| Capillary | ZB-Wax | 1010. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
| Capillary | ZB-Wax | 1019. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
| Capillary | ZB-Wax | 1019. | N/A | 30. m/0.32 mm/0.25 μm, Helium, 40. C @ 2. min, 5. K/min, 250. C @ 5. min |
| Capillary | DB-Wax | 1018. | Tanaka, Yamauchi, et al., 2003 | 30. m/0.25 mm/0.25 μm, 30. C @ 1. min, 4. K/min; Tend: 250. C |
| Capillary | DB-Wax | 1021. | Tanaka, Yamauchi, et al., 2003 | 30. m/0.25 mm/0.25 μm, 30. C @ 1. min, 4. K/min; Tend: 250. C |
| Capillary | DB-Wax | 1019. | 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 | TC-Wax | 1016. | Suhardi, Suzuki, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min, 230. C @ 10. min |
| Capillary | HP-Wax | 1015. | Sanz, Ansorena, et al., 2001 | 60. m/0.25 mm/0.5 μm, He, 40. C @ 6. min, 3. K/min; Tend: 190. C |
| Capillary | DB-Wax | 1016. | Takeoka and Butter, 1989 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 180. C |
| Capillary | DB-Wax | 1017. | Takeoka and Butter, 1989 | 60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; Tend: 180. C |
| Capillary | FFAP | 1012. | Vernin, Metzger, et al., 1988 | He, 60. C @ 5. min, 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tend: 240. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1014. | Sampaio, Garruti, et al., 2011 | 30. m/0.25 mm/0.25 μm, Hydrogen; Program: 35 0C (9 min) 5 0C/min -> 80 0C 1 0C/min -> 100 0C 16 0C/min -> 210 0C (20 min) |
| Capillary | HP-Innowax | 1020. | Quijano and Pino, 2006 | 60. m/0.25 mm/0.25 μm, Nitrogen; Program: 50 0C (4 min) -> 40 0C 4 0C/min -> 220 0C |
| Capillary | CP-Wax 58CB | 1014. | Tokitomo, Steihaus, et al., 2005 | 25. m/0.32 mm/0.20 μm, Helium; Program: 40 0C (2 min) 40 0C/min -> 60 0C (1 min) 6 0C/min -> 180 0C 10 0C/min -> 240 0C (5 min) |
| Capillary | Carbowax 20M | 1008. | Vinogradov, 2004 | Program: not specified |
| Capillary | PEG-20M | 1025. | Garruti, Franco, et al., 2003 | 30. m/0.25 mm/0.25 μm; Program: 50C(8min) => 4C/min => 110C => 16C/min => 200C |
| Capillary | CP-Wax 52CB | 1020. | Jakobsen, Hansen, et al., 1998 | 50. m/0.25 mm/0.2 μm, He; Program: 30C (1.5min) => 3C/min => 120C => 10C/min => 220C (3.5min) |
| Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 1013. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Hancock, Watson, et al., 1954
Hancock, C.K.; Watson, G.M.; Gilby, R.F.,
Heats of combustion of five-carbon fatty acids and their methyl and ethyl esters,
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Cox and Pilcher, 1970
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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
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Ashes and Haken, 1974
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Gas chromatography of homologous esters. VI. Structure-retention increments of aliphatic esters,
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Chastrette, Heintz, et al., 1974
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Composition of the Essential Oils of Thymus and Origanum Species from Algeria and Their Antioxidant and Antimicrobial Activities,
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Identification of Volatile Components of Jacjfruit by Gas Chromatography / MAss Spectrometry with Two Different Columns,
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Topological Analysis: A Technique for the Physico-Chemical Exploitation of Retention Data in Gas-Liquid Chromatography,
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Garruti, D.S.; Franco, M.R.B.; da Silva, M.A.A.A.P.; Janzantti, N.S.; Alves, G.L.,
Compostos voláteis do sabor de pseudofrutos de cajueiro anão precoce (Anacardium occidentale L.) CCP-76, Boletim de Pesquisa e Desenvolvimento 4, Empresa Brasileira de Pesquisa Agropecuária, Fortaleza, Brazil, 2001, 29, retrieved from http://www.cnpat.embrapa.br/publica/pub/BolPesq/pd4.pdf. [all data]
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Notes
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