Butanoic acid, 2-methyl-, pentyl ester

Formula: C₁₀H₂₀O₂
Molecular weight: 172.2646
IUPAC Standard InChI: InChI=1S/C10H20O2/c1-4-6-7-8-12-10(11)9(3)5-2/h9H,4-8H2,1-3H3
IUPAC Standard InChIKey: RHNBXPIJLXBHMF-UHFFFAOYSA-N
CAS Registry Number: 68039-26-9
Chemical structure:
This structure is also available as a 2d Mol file
Isotopologues:
- pentyl 2-methylbutanoate-d-3
Other names: Amyl 2-methylbutyrate; N-Amyl 2-methyl butyrate; n-Amyl 2-methylbutanoate; Pentyl 2-methylbutyrate; Pentyl 2-methylbutanoate
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Other data available:
- Mass spectrum (electron ionization)
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Gas Chromatography

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

Kovats' RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	SE-30	100.	1124.	Chastrette, Heintz, et al., 1974	N2, Chromosorb W AW (60-80 mesh); Column length: 3. m

Kovats' RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	SE-54	1156.	Janzanntti, Franco, et al., 2000	2. K/min; Column length: 50. m; Column diameter: 0.21 mm; T_start: 80. C; T_end: 200. C
Capillary	DB-1	1123.	Takeoka, Flath, et al., 1990	60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; T_end: 210. C
Capillary	DB-1	1126.	Takeoka, Flath, et al., 1990	60. m/0.32 mm/0.25 μm, He, 30. C @ 4. min, 2. K/min; T_end: 210. C

Kovats' RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	SE-54	1174.	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, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	Carbowax 20M	100.	1325.	Chastrette, Heintz, et al., 1974	Chromosorb WAW (60-80 mesh); Column length: 3. m

Kovats' RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Carbowax	1332.	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, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5MS	1135.6	Andriamaharavo, 2014	30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	VF-5 MS	1134.	Srisajjalerwaja, Apichartsrangkoon, et al., 2012	60. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 4. K/min; T_end: 250. C
Capillary	HP-5 MS	1142.	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	HP-5	1142.	Pino, Sauri-Duch, et al., 2006	30. m/0.25 mm/0.25 μm, H2, 50. C @ 2. min, 4. K/min, 280. C @ 10. min
Capillary	OV-101	1121.	Camciuc, Bessière, et al., 1998	50. m/0.22 mm/1. μm, He, 100. C @ 1. min, 1. K/min; T_end: 220. C
Capillary	OV-101	1126.	Anker, Jurs, et al., 1990	2. K/min; Column length: 50. m; Column diameter: 0.28 mm; T_start: 80. C; T_end: 200. C

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

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Column type	Active phase	I	Reference	Comment
Capillary	LM-5	1174.	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	1126.	Janzanntti, Franco, et al., 2007	Helium; Column length: 30. m; Column diameter: 0.25 mm; Program: not specified
Capillary	LM-5	1156.	Janzanntti, Franco, et al., 2007	Helium; Column length: 30. m; Column diameter: 0.25 mm; Program: not specified
Capillary	SE-30	1126.	Vinogradov, 2004	Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1327.	Umano, Hagi, et al., 2000	60. m/0.25 mm/0.25 μm, He, 40. C @ 2. min, 2. K/min; T_end: 200. C
Capillary	Carbowax 20M	1324.	Anker, Jurs, et al., 1990	2. K/min; Column length: 80. m; Column diameter: 0.2 mm; T_start: 70. C; T_end: 170. C

Normal alkane RI, polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	DB-Wax	1316.	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	Carbowax 20M	1324.	Vinogradov, 2004	Program: not specified

References

Go To: Top, Gas Chromatography, Notes

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]

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, Cienc. Tecnol. Aliment., 2000, 20, 2, 164-171, retrieved from http://www.scielo.br/scielo.php?script=sci_arttextpid=S0101-20612000000200007lng=ptnrm=iso. [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]

Rowan, Lane, et al., 1996
Rowan, D.D.; Lane, H.P.; Allen, J.M.; Fielder, S.; Hunt, M.B., Biosynthesis of 2-methylbutyl, 2-methyl-2-butenyl, and 2-methylbutanoate esters in Red Delicious and Granny Smith apples using deuterium-labeled substrates, J. Agric. Food Chem., 1996, 44, 10, 3276-3285, https://doi.org/10.1021/jf9508209 . [all data]

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Srisajjalerwaja, Apichartsrangkoon, et al., 2012
Srisajjalerwaja, S.; Apichartsrangkoon, A.; Chaikham, P.; Chakrabandhu, Y.; Pathomrungsiyounggul, P.; Leksawasdi, N.; Supraditareporn, W.; Hirun, S., Color, capsaicin and volatile components of baked thai green chili (Capsicum anmuum Linn. var. Jak Ka Pat), J. Agricultural Sci., 2012, 4, 12, 75-84. [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]

Pino, Sauri-Duch, et al., 2006
Pino, J.; Sauri-Duch, E.; Marbot, R., Changes in volatile compounds of Habanero chile pepper (Capsicum chinense Jack. cv. Habanero) at two ripening stages, Food Chem., 2006, 94, 3, 394-398, https://doi.org/10.1016/j.foodchem.2004.11.040 . [all data]

Camciuc, Bessière, et al., 1998
Camciuc, M.; Bessière, J.M.; Vilarem, G.; Gaset, A., Volatile components in okra seed coat, Phytochemistry, 1998, 48, 2, 311-315, https://doi.org/10.1016/S0031-9422(97)01127-8 . [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]

Janzanntti, Franco, et al., 2007
Janzanntti, N.S.; Franco, M.R.B.; Lancas, F.M., Identificacao de compostos volateis de macas (Malus domestica) cultivar fuji, por chromatoghrafia gasosa-espectrometria de massas, 2007, retrieved from http://www.bibvirt.futuro.nsp.br/content/download/7005/56300/file/cta20u2₆.pdf. [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Umano, Hagi, et al., 2000
Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 2000, 48, 8, 3463-3469, https://doi.org/10.1021/jf0001738 . [all data]

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, J. Agr. Food Chem., 2009, 57, 17, 7953-7961, https://doi.org/10.1021/jf901678v . [all data]

Notes

Go To: Top, Gas Chromatography, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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