Butanoic acid, 2-methyl-, methyl ester
- Formula: C6H12O2
- Molecular weight: 116.1583
- IUPAC Standard InChIKey: OCWLYWIFNDCWRZ-UHFFFAOYSA-N
- CAS Registry Number: 868-57-5
- 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. - Species with the same structure:
- Isotopologues:
- Other names: Butyric acid, 2-methyl-, methyl ester; Methyl α-methylbutanoate; Methyl α-methylbutyrate; Methyl 2-methylbutanoate; Methyl 2-methylbutyrate; 2-Methylbutanoic acid, methyl ester; dl-2-Methylbutyric acid methyl ester; Methyl ester of 2-methyl-butanoic acid; 2-Methylbutyric acid, methyl ester; Butyric acid, α-methyl-, methyl ester; 53955-81-0; 2-methyl(methyl butanoate)
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Van Den Dool and Kratz RI, polar column, temperature ramp
Go To: Top, 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
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-FFAP | ZB-Wax | CP-Wax 52CB | LM-120 | Supelcowax-10 |
Column length (m) | 30. | 30. | 60. | 50. | 30. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.24 | 0.25 | 0.25 | 0.5 | 0.25 |
Tstart (C) | 40. | 40. | 40. | 50. | 60. |
Tend (C) | 240. | 250. | 250. | 240. | 240. |
Heat rate (K/min) | 6. | 5. | 4. | 3. | 3. |
Initial hold (min) | 2. | 2. | 5. | ||
Final hold (min) | 10. | 5. | 30. | 10. | |
I | 1022. | 1008. | 1014. | 1049. | 1052. |
Reference | Scheidig, Czerny, et al., 2007 | Wu, Zorn, et al., 2007 | Kourkoutas, Elmore, et al., 2006 | Pinto, Guedes, et al., 2006 | Riu-Aumatell, Lopez-Tamames, et al., 2005 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | ZB-Wax | DB-Wax Etr | DB-Wax | DB-Wax | DB-Wax |
Column length (m) | 30. | 30. | 30. | 30. | 60. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Tstart (C) | 40. | 40. | 40. | 40. | 40. |
Tend (C) | 250. | 245. | 240. | 240. | 220. |
Heat rate (K/min) | 5. | 3. | 6. | 6. | 3. |
Initial hold (min) | 2. | 3. | 10. | 10. | 10. |
Final hold (min) | 5. | 20. | 25. | 25. | 30. |
I | 1002. | 1009. | 1000. | 1004. | 1010. |
Reference | Wu, Zorn, et al., 2005 | Ménager, Jost, et al., 2004 | Varming, Andersen, et al., 2004 | Varming, Petersen, et al., 2004 | Hayata, Sakamoto, et al., 2003 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | AT-Wax | AT-Wax | DB-Wax | DB-Wax | DB-Wax |
Column length (m) | 60. | 60. | 60. | 30. | 30. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Tstart (C) | 65. | 65. | 50. | 40. | 40. |
Tend (C) | 250. | 250. | 230. | 200. | 220. |
Heat rate (K/min) | 2. | 2. | 3. | 2. | 5. |
Initial hold (min) | 10. | 10. | 10. | 3. | |
Final hold (min) | 60. | 60. | |||
I | 983. | 989. | 1007. | 1009. | 1007. |
Reference | Pino, Almora, et al., 2003 | Pino and Marbot, 2001 | Shimoda, Wu, et al., 1996 | Umano, Hagi, et al., 1992 | Frohlich and Schreier, 1990 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Packed |
---|---|
Active phase | Carbowax 20M |
Column length (m) | |
Carrier gas | |
Substrate | Celite 545 |
Column diameter (mm) | |
Phase thickness (μm) | |
Tstart (C) | 75. |
Tend (C) | 228. |
Heat rate (K/min) | 4.6 |
Initial hold (min) | |
Final hold (min) | |
I | 980. |
Reference | van den Dool and Kratz, 1963 |
Comment | MSDC-RI |
References
Go To: Top, Van Den Dool and Kratz RI, polar column, temperature ramp, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Scheidig, Czerny, et al., 2007
Scheidig, C.; Czerny, M.; Schieberle, P.,
Changes in Key Odorants of Raw Coffee Beans during Storage under Defined Conditions,
J. Agric. Food Chem., 2007, 55, 14, 5768-5775, https://doi.org/10.1021/jf070488o
. [all data]
Wu, Zorn, et al., 2007
Wu, S.; Zorn, H.; Krings, U.; Berger, R.G.,
Volatiles from submerged and surface-cultured beefsteak fungus, Fistulina hepatica,
Flavour Fragr. J., 2007, 22, 1, 53-60, https://doi.org/10.1002/ffj.1758
. [all data]
Kourkoutas, Elmore, et al., 2006
Kourkoutas, D.; Elmore, J.S.; Mottram, D.S.,
Comparison of the volatile compositions and flavour properties of cantaloupe, Galia and honeydew muskmelons,
Food Chem., 2006, 97, 1, 95-102, https://doi.org/10.1016/j.foodchem.2005.03.026
. [all data]
Pinto, Guedes, et al., 2006
Pinto, A.B.; Guedes, C.M.; Moreira, R.F.A.; de Maria, C.A.B.,
Volatile constituents from headspace and aqueous solution of genipap (Genipa americana) fruit isolated by the solid-phase extraction method,
Flavour Fragr. J., 2006, 21, 3, 488-491, https://doi.org/10.1002/ffj.1623
. [all data]
Riu-Aumatell, Lopez-Tamames, et al., 2005
Riu-Aumatell, M.; Lopez-Tamames, E.; Buxaderas, S.,
Assessment of the Volatile Composition of Juices of Apricot, Peach, and Pear According to Two Pectolytic Treatments,
J. Agric. Food Chem., 2005, 53, 20, 7837-7843, https://doi.org/10.1021/jf051397z
. [all data]
Wu, Zorn, et al., 2005
Wu, S.; Zorn, H.; Krings, U.; Berger, R.G.,
Characteristic Volatiles from Young and Aged Fruiting Bodies of Wild Polyporus sulfureus (Bull.:Fr.) Fr.,
J. Agric. Food Chem., 2005, 53, 11, 4524-4528, https://doi.org/10.1021/jf0478511
. [all data]
Ménager, Jost, et al., 2004
Ménager, I.; Jost, M.; Aubert, C.,
Changes in physicochemical characteristics and volatile constituents of strawberry (Cv. Cigaline) during maturation,
J. Agric. Food Chem., 2004, 52, 5, 1248-1254, https://doi.org/10.1021/jf0350919
. [all data]
Varming, Andersen, et al., 2004
Varming, C.; Andersen, M.L.; Poll, L.,
Influence of thermal treatment on black currant (Ribes nigrum L.) juice aroma,
J. Agric. Food Chem., 2004, 52, 25, 7628-7636, https://doi.org/10.1021/jf049435m
. [all data]
Varming, Petersen, et al., 2004
Varming, C.; Petersen, M.A.; Poll, L.,
Comparison of isolation methods for the determination of important aroma compounds in black currant (Ribes nigrum L.) juice, using nasal impact frequency profiling,
J. Agric. Food Chem., 2004, 52, 6, 1647-1652, https://doi.org/10.1021/jf035133t
. [all data]
Hayata, Sakamoto, et al., 2003
Hayata, Y.; Sakamoto, T.; Maneerat, C.; Li, X.; Kozuka, H.; Sakamoto, K.,
Evaluation of aroma compounds contributing to muskmelon flavor in Porapak Q extracts by aroma extract dilution analysis,
J. Agric. Food Chem., 2003, 51, 11, 3415-3418, https://doi.org/10.1021/jf0209950
. [all data]
Pino, Almora, et al., 2003
Pino, J.; Almora, K.; Marbot, R.,
Volatile components of papaya (Carica papaya L., maradol variety) fruit,
Flavour Fragr. J., 2003, 18, 6, 492-496, https://doi.org/10.1002/ffj.1248
. [all data]
Pino and Marbot, 2001
Pino, J.A.; Marbot, R.,
Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit,
J. Agric. Food Chem., 2001, 49, 12, 5880-5882, https://doi.org/10.1021/jf010270g
. [all data]
Shimoda, Wu, et al., 1996
Shimoda, M.; Wu, Y.; Osajima, Y.,
Aroma compounds from aqueous solution of Haze (Rhus succedanea) honey determined by adsorptive column chromatography,
J. Agric. Food Chem., 1996, 44, 12, 3913-3918, https://doi.org/10.1021/jf9601168
. [all data]
Umano, Hagi, et al., 1992
Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T.,
Volatile constituents of green and ripened pineapple (Aanas comosus [L.] Merr.),
J. Agric. Food Chem., 1992, 40, 4, 599-603, https://doi.org/10.1021/jf00016a014
. [all data]
Frohlich and Schreier, 1990
Frohlich, O.; Schreier, P.,
Volatile Constituents of Loquat (Eriobotrya japonica Lindl.) Fruit,
J. Food Sci., 1990, 55, 1, 176-180, https://doi.org/10.1111/j.1365-2621.1990.tb06046.x
. [all data]
van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec.,
A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography,
J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X
. [all data]
Notes
Go To: Top, Van Den Dool and Kratz RI, polar column, temperature ramp, References
- Symbols used in this document:
Tend Final temperature Tstart Initial temperature - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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