(2S)-2-methyl-ethyl ester-butanoic acid

Formula: C₇H₁₄O₂
Molecular weight: 130.1849
IUPAC Standard InChI: InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3/t6-/m1/s1
IUPAC Standard InChIKey: HCRBXQFHJMCTLF-ZCFIWIBFSA-N
CAS Registry Number: 10307-61-6
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Stereoisomers:
- Butanoic acid, 2-methyl-, ethyl ester
Other names: (S)-Ethyl 2-methylbutanoate; Ethyl (S)-2-methylbutanoate
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Van Den Dool and Kratz RI, non-polar column, custom temperature program

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SE-54	SE-54	CP Sil 8 CB	RTX-5	SE-54
Column length (m)	30.	30.	25.		30.
Carrier gas	He	He	He		He
Substrate
Column diameter (mm)	0.32	0.32	0.32		0.32
Phase thickness (μm)	0.25	0.25	0.25		0.25
Program	35C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 20C/min => 230C(10min)	35C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 20C/min => 230C(10min)	35C(2min) => 5C/min => 170C => 20C/min => 240C (10min)	not specified	35C (2min) => 40C/min => 50C (2min) => 6C/min => 180C => 10C/min => 230C (10min)
I	845.	855.	848.	848.	845.
Reference	Fritsch and Schieberle, 2005	Fritsch and Schieberle, 2005	Fuhrmann and Grosch, 2002	Fuhrmann and Grosch, 2002	Buettner and Schieberle, 1999
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary
Active phase	SE-54
Column length (m)	30.
Carrier gas	He
Substrate
Column diameter (mm)	0.32
Phase thickness (μm)	0.25
Program	35C(2min) => 40C/min => 50C(2min) => 6C/min => 180C => 10C/min => 230C(10min)
I	845.
Reference	Hinterholzer and Schieberie, 1998
Comment	MSDC-RI

References

Go To: Top, Van Den Dool and Kratz RI, non-polar column, custom temperature program, Notes

Fritsch and Schieberle, 2005
Fritsch, H.T.; Schieberle, P., Identification based on quantitative measurements and aroma recombination of the character impact odorants in a Bavarian Pilsner-type beer, J. Agric. Food Chem., 2005, 53, 19, 7544-7551, https://doi.org/10.1021/jf051167k . [all data]

Fuhrmann and Grosch, 2002
Fuhrmann, E.; Grosch, W., Character impact odorants of the apple cultivars Elstar and Cox Orange, Nahrung/Food, 2002, 46, 3, 187-193, https://doi.org/10.1002/1521-3803(20020501)46:3<187::AID-FOOD187>3.0.CO;2-5 . [all data]

Buettner and Schieberle, 1999
Buettner, A.; Schieberle, P., Characterization of the most odor-active volatiles in fresh, hand squeezed juice of grapefruit (Citrus paradise Macfayden), J. Agric. Food Chem., 1999, 47, 12, 5189-5193, https://doi.org/10.1021/jf990071l . [all data]

Hinterholzer and Schieberie, 1998
Hinterholzer, A.; Schieberie, P., Identification of the most odour-active volatiles in fresh, hand-extracted juice of valencia late oranges by odour dilution techniques, Flavour Fragr. J., 1998, 13, 1, 49-55, https://doi.org/10.1002/(SICI)1099-1026(199801/02)13:1<49::AID-FFJ691>3.0.CO;2-S . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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