Pentanoic acid, 3-methyl-, ethyl ester

Formula: C₈H₁₆O₂
Molecular weight: 144.2114
IUPAC Standard InChI: InChI=1S/C8H16O2/c1-4-7(3)6-8(9)10-5-2/h7H,4-6H2,1-3H3
IUPAC Standard InChIKey: TXAWGHYFBQBVNK-UHFFFAOYSA-N
CAS Registry Number: 5870-68-8
Chemical structure:
This structure is also available as a 2d Mol file
Other names: Valeric acid, 3-methyl-, ethyl ester; Ethyl β-methylvalerate; Ethyl 3-methylpentanoate; 3-Methylpentanoic acid, ethyl ester; ethyl 3-methylvalerate
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Gas Chromatography

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Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Carbowax 20M	1181.	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

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Column type	Active phase	I	Reference	Comment
Capillary	5 % Phenyl methyl siloxane	960.	Campo, Ferreira, et al., 2006	He, 60. C @ 6. min, 4. K/min; Column length: 30. m; Column diameter: 0.53 mm; T_end: 230. C
Capillary	DB-1	940.3	Sun and Stremple, 2003	30. m/0.25 mm/0.25 μm, He, 3. K/min; T_start: 40. C; T_end: 325. C

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	AT-Wax	1184.	Campo, Ferreira, et al., 2006	H2, 40. C @ 5. min, 3. K/min; Column length: 30. m; Column diameter: 0.53 mm; T_end: 230. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	RTX-5	1004.	Setkova, Risticevic, et al., 2007	10. m/0.18 mm/0.2 μm, He, 40. C @ 0.5 min, 50. K/min, 275. C @ 0.5 min

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Polydimethyl siloxane with 5 % Ph groups	960.	Robinson, Adams, et al., 2012	Program: not specified
Capillary	Polydimethyl siloxane with 5 % Ph groups	960.	Robinson, Adams, et al., 2012	Program: not specified
Capillary	DB-5	960.	San-Juan, Petka, et al., 2010	30. m/0.32 mm/0.50 μm, Hydrogen; Program: 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (20 min)

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	TC-Wax	1168.	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

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1182.	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	DB-Wax	1185.	San-Juan, Petka, et al., 2010	30. m/0.32 mm/0.50 μm, Hydrogen; Program: 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (20 min)
Capillary	DB-Wax	1185.	Ferreira, Juan, et al., 2009	30. m/0.32 mm/0.50 μm; Program: 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (40 min)
Capillary	PEG-20M	1181.	Garruti, Franco, et al., 2003	30. m/0.25 mm/0.25 μm; Program: 50C(8min) => 4C/min => 110C => 16C/min => 200C

References

Go To: Top, Gas Chromatography, Notes

Garruti, Franco, et al., 2001
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]

Campo, Ferreira, et al., 2006
Campo, E.; Ferreira, V.; López, R.; Escudero, A.; Cacho, J., Identification of three novel compounds in wine by means of a laboratory-constructed multidimensional gas chromatographic system, J. Chromatogr. A, 2006, 1122, 1-2, 202-208, https://doi.org/10.1016/j.chroma.2006.04.048 . [all data]

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]

Setkova, Risticevic, et al., 2007
Setkova, L.; Risticevic, S.; Pawliszyn, J., Rapid headspace solid-phase microextraction-gas chromatographic?time-of-flight mass spectrometric method for qualitative profiling of ice wine volatile fraction II: Classification of Canadian and Czech ice wines using statistical evaluation of the data, J. Chromatogr. A, 2007, 1147, 2, 224-240, https://doi.org/10.1016/j.chroma.2007.02.052 . [all data]

Robinson, Adams, et al., 2012
Robinson, A.L.; Adams, D.O.; Boss, P.K.; Heymann, H.; Solomon, P.S.; Trengove, R.D., Influence of geographic origine on the sensory characteristics and wine composition of Vitus viniferas cv. Cabernet Sauvignon wines from Australia (Supplemental data), Am. J. Enol. Vitic., 2012, 64, 4, 467-476, https://doi.org/10.5344/ajev.2012.12023 . [all data]

San-Juan, Petka, et al., 2010
San-Juan, F.; Petka, J.; Cacho, J.; Ferreira, V.; Escudero, A., Producing headspace extracts for the gas chromatography - olphactometric evaluation of wine aroma, Food Chemistry, 2010, 123, 1, 188-195, https://doi.org/10.1016/j.foodchem.2010.03.129 . [all data]

Suhardi, Suzuki, et al., 2002
Suhardi, S.; Suzuki, M.; Yoshida, K.; Muto, T.; Fujita, A.; Watanbe, N., Changes in the volatile compounds and in the chemical and physical properties of snake fruit (Salacca edulis Reinw) Cv. Pondoh during maturation, J. Agric. Food Chem., 2002, 50, 26, 7627-7633, https://doi.org/10.1021/jf020620e . [all data]

Sampaio, Garruti, et al., 2011
Sampaio, K.S.; Garruti, D.S.; Franco, M.R.B.; Janzantti, N.S.; Da Silva, M.A.AP., Aroma volatiles recovered in the water phase of cashew apple (Anacardium occidentale L.) juice during concentration, J. Sci. Food Agric., 2011, 91, 10, 1801-1809, https://doi.org/10.1002/jsfa.4385 . [all data]

Ferreira, Juan, et al., 2009
Ferreira, V.; Juan, F.S.; Escudero, A.; Cullere, L.; Fernandez-Zurbano, P.; Saenz-Navajas, M.P.; Cacho, J., Modeling quality of premium Spanish red wines from gas chromatography-olfactometry data, J. Agr. Food. Chem., 2009, 57, 16, 7490-7498, https://doi.org/10.1021/jf9006483 . [all data]

Garruti, Franco, et al., 2003
Garruti, D.S.; Franco, M.R.B.; da Silva, M.A.A.P.; Janzantti, N.S.; Alves, G.L., Evaluation of volatile flavour compounds from cashew apple (Anacardium occidentale L) juice by the Osme gas chromatography/olfactometry technique, J. Sci. Food Agric., 2003, 83, 14, 1455-1462, https://doi.org/10.1002/jsfa.1560 . [all data]

Notes

Go To: Top, Gas Chromatography, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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