Acetic acid, butyl ester
- Formula: C6H12O2
- Molecular weight: 116.1583
- IUPAC Standard InChIKey: DKPFZGUDAPQIHT-UHFFFAOYSA-N
- CAS Registry Number: 123-86-4
- 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. - Isotopologues:
- Other names: n-Butyl acetate; Butyl acetate; Butyl ethanoate; 1-Butyl acetate; CH3COO(CH2)3CH3; Acetic acid n-butyl ester; n-Butyl ethanoate; Acetate de butyle; Butile(acetati di); Butylacetat; Butylacetaten; Butyle (acetate de); Butylester kyseliny octove; Butyl ester of acetic acid; 1-Acetoxybutane; 1-Butanol, acetate; Butyl ester, acetic acid; NSC 9298; Butile; Butyle; UN 1123
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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-Wax Etr | HP-Innowax | ZB-Wax | DB-Wax Etr | CP-Wax 52CB |
Column length (m) | 30. | 60. | 30. | 30. | 60. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.32 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 40. | 40. | 40. | 40. | 40. |
Tend (C) | 250. | 250. | 250. | 250. | 250. |
Heat rate (K/min) | 5. | 4. | 5. | 5. | 4. |
Initial hold (min) | 3. | 2. | 2. | 3. | |
Final hold (min) | 15. | 10. | 5. | 15. | |
I | 1075. | 1075. | 1070. | 1080. | 1075. |
Reference | Aubert and Chanforan, 2007 | Hashizume M., Gordon M.H., et al., 2007 | Wu, Zorn, et al., 2007 | Aubert C. and Pitrat M., 2006 | Kourkoutas, Elmore, et al., 2006 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | DB-Wax | Supelcowax-10 | DB-Wax |
Column length (m) | 30. | 60. | 60. | 30. | 30. |
Carrier gas | He | He | He | He | H2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 1. | 1. | 0.25 | 0.25 |
Tstart (C) | 50. | 45. | 45. | 60. | 40. |
Tend (C) | 220. | 250. | 250. | 240. | 250. |
Heat rate (K/min) | 4. | 5. | 5. | 3. | 3. |
Initial hold (min) | 4. | 1. | 1. | 5. | 3. |
Final hold (min) | 20. | 12. | 12. | 10. | 20. |
I | 1049. | 1100. | 1105. | 1100. | 1075. |
Reference | Osorio, Alarcon, et al., 2006 | Malliaa, Fernandez-Garcia, et al., 2005 | Malliaa, Fernandez-Garcia, et al., 2005 | Riu-Aumatell, Lopez-Tamames, et al., 2005 | Aubert and Bourger, 2004 |
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 | Carbowax | DB-Wax |
Column length (m) | 30. | 30. | 30. | 60. | 60. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.15 | 0.25 | 0.25 | 0.5 | |
Tstart (C) | 35. | 40. | 40. | 50. | 40. |
Tend (C) | 220. | 245. | 240. | 250. | 220. |
Heat rate (K/min) | 1.8 | 3. | 6. | 5. | 3. |
Initial hold (min) | 10. | 3. | 10. | 10. | 10. |
Final hold (min) | 10. | 20. | 25. | 10. | 30. |
I | 1057. | 1067. | 1052. | 1086.8 | 1072. |
Reference | Ledauphin, Saint-Clair, et al., 2004 | Ménager, Jost, et al., 2004 | Varming, Andersen, et al., 2004 | Censullo, Jones, et al., 2003 | 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 | AT-Wax | Supelcowax-10 | FFAP |
Column length (m) | 60. | 60. | 60. | 60. | 30. |
Carrier gas | He | He | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 65. | 65. | 65. | 35. | 20. |
Tend (C) | 250. | 250. | 250. | 195. | 200. |
Heat rate (K/min) | 2. | 2. | 2. | 2. | 4. |
Initial hold (min) | 10. | 10. | 10. | 5. | 1. |
Final hold (min) | 60. | 60. | 60. | 90. | 1. |
I | 1052. | 1056. | 1052. | 1078. | 1086. |
Reference | Pino, Marbot, et al., 2002 | Pino and Marbot, 2001 | Pino, Marbot, et al., 2001 | Chung, 1999 | Ott, Fay, et al., 1997 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | DB-Wax | Carbowax 20M | Carbowax 20M |
Column length (m) | 60. | 60. | 60. | 25. | 25. |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.31 | 0.31 |
Phase thickness (μm) | 0.25 | 0.25 | |||
Tstart (C) | 50. | 50. | 40. | 50. | 50. |
Tend (C) | 230. | 230. | 200. | 200. | 200. |
Heat rate (K/min) | 3. | 2. | 3. | 2. | 2. |
Initial hold (min) | 5. | ||||
Final hold (min) | |||||
I | 1072. | 1059. | 1072. | 1050. | 1059. |
Reference | Shimoda, Wu, et al., 1996 | Shimoda, Shigematsu, et al., 1995 | Sumitani, Suekane, et al., 1994 | Suárez and Duque, 1991 | Suárez and Duque, 1991 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | PEG-20M | PEG-20M | PEG-20M |
Column length (m) | 30. | 30. | 25. | 25. | 25. |
Carrier gas | He | He | |||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.26 | 0.26 | 0.26 |
Phase thickness (μm) | 0.25 | 0.25 | 0.3 | 0.3 | 0.3 |
Tstart (C) | 50. | 50. | 100. | 60. | 60. |
Tend (C) | 250. | 250. | 200. | 200. | 200. |
Heat rate (K/min) | 4. | 4. | 2. | 2. | 8. |
Initial hold (min) | 3. | 3. | |||
Final hold (min) | |||||
I | 1064. | 1066. | 1076.2 | 1075.2 | 1077.4 |
Reference | Fröhlich, Duque, et al., 1989 | Fröhlich, Duque, et al., 1989 | Wang and Sun, 1987 | Wang and Sun, 1987 | Wang and Sun, 1987 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | PEG-20M | PEG-20M | PEG-20M | PEG-20M | PEG-20M |
Column length (m) | 62. | 62. | 62. | 62. | 62. |
Carrier gas | |||||
Substrate | |||||
Column diameter (mm) | 0.27 | 0.27 | 0.27 | 0.27 | 0.27 |
Phase thickness (μm) | |||||
Tstart (C) | 100. | 70. | 70. | 80. | 90. |
Tend (C) | |||||
Heat rate (K/min) | 2. | 3. | 4. | 2. | 2. |
Initial hold (min) | |||||
Final hold (min) | |||||
I | 1074.5 | 1074.0 | 1074.4 | 1073.7 | 1074.1 |
Reference | Wang and Sun, 1985 | Wang and Sun, 1985 | Wang and Sun, 1985 | Wang and Sun, 1985 | Wang and Sun, 1985 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Packed |
---|---|---|---|
Active phase | OV-351 | Carbowax 20M | Carbowax 20M |
Column length (m) | 25. | ||
Carrier gas | N2 | He | |
Substrate | Celite 545 | ||
Column diameter (mm) | 0.32 | ||
Phase thickness (μm) | |||
Tstart (C) | 50. | 50. | 75. |
Tend (C) | 160. | 228. | |
Heat rate (K/min) | 6. | 1. | 4.6 |
Initial hold (min) | 10. | ||
Final hold (min) | |||
I | 1057. | 1058. | 1065. |
Reference | Korhonen, 1984 | Chen, Kuo, et al., 1982 | van den Dool and Kratz, 1963 |
Comment | MSDC-RI | MSDC-RI | 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.
Aubert and Chanforan, 2007
Aubert, C.; Chanforan, C.,
Postharvest Changes in Physicochemical Properties and Volatile Constituents of Apricot (Prunus armeniaca L.). Characterization of 28 Cultivars,
J. Agric. Food Chem., 2007, 55, 8, 3074-3082, https://doi.org/10.1021/jf063476w
. [all data]
Hashizume M., Gordon M.H., et al., 2007
Hashizume M.; Gordon M.H.; Mottram D.S.,
Light-induced off-flavor development in cloudy apple juice,
J. Agric. Food Chem., 2007, 55, 22, 9177-9182, https://doi.org/10.1021/jf0715727
. [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]
Aubert C. and Pitrat M., 2006
Aubert C.; Pitrat M.,
Volatile compounds in the skin and pulp of Queen Anne's pocket melon,
J. Agric. Food Chem., 2006, 54, 21, 8177-8182, https://doi.org/10.1021/jf061415s
. [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]
Osorio, Alarcon, et al., 2006
Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C.,
Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. P.),
J. Agric. Food Chem., 2006, 54, 2, 509-516, https://doi.org/10.1021/jf052098c
. [all data]
Malliaa, Fernandez-Garcia, et al., 2005
Malliaa, S.; Fernandez-Garcia, E.; Bosset, J.O.,
Comparison of purge and trap and solid phase microextraction techniques for studying the volatile aroma compounds of three European PDO hard cheeses,
Int. Dairy J., 2005, 15, 6-9, 741-758, https://doi.org/10.1016/j.idairyj.2004.11.007
. [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]
Aubert and Bourger, 2004
Aubert, C.; Bourger, N.,
Investigation of volatiles in charentais cantaloupe melons (Cucumis melo Var. cantalupensis). Characterization of aroma constituents in some cultivars,
J. Agric. Food Chem., 2004, 52, 14, 4522-4528, https://doi.org/10.1021/jf049777s
. [all data]
Ledauphin, Saint-Clair, et al., 2004
Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D.,
Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry,
J. Agric. Food Chem., 2004, 52, 16, 5124-5134, https://doi.org/10.1021/jf040052y
. [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]
Censullo, Jones, et al., 2003
Censullo, A.C.; Jones, D.R.; Wills, M.T.,
Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography,
J. Coat. Technol., 2003, 75, 936, 47-53, https://doi.org/10.1007/BF02697922
. [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, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Vázquez, C.,
Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit,
J. Agric. Food Chem., 2002, 50, 21, 6023-6026, https://doi.org/10.1021/jf011456i
. [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]
Pino, Marbot, et al., 2001
Pino, J.A.; Marbot, R.; Vázquez, C.,
Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit,
J. Agric. Food Chem., 2001, 49, 12, 5883-5887, https://doi.org/10.1021/jf010414r
. [all data]
Chung, 1999
Chung, H.Y.,
Volatile components in crabmeats of Charybdis feriatus,
J. Agric. Food Chem., 1999, 47, 6, 2280-2287, https://doi.org/10.1021/jf981027t
. [all data]
Ott, Fay, et al., 1997
Ott, A.; Fay, L.B.; Chaintreau, A.,
Determination and origin of the aroma impact compounds of yogurt flavor,
J. Agric. Food Chem., 1997, 45, 3, 850-858, https://doi.org/10.1021/jf960508e
. [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]
Shimoda, Shigematsu, et al., 1995
Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y.,
Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion,
J. Agric. Food Chem., 1995, 43, 6, 1616-1620, https://doi.org/10.1021/jf00054a037
. [all data]
Sumitani, Suekane, et al., 1994
Sumitani, H.; Suekane, S.; Nakatani, A.; Tatsuka, K.,
Changes in composition of volatile compounds in high pressure treated peach,
J. Agric. Food Chem., 1994, 42, 3, 785-790, https://doi.org/10.1021/jf00039a037
. [all data]
Suárez and Duque, 1991
Suárez, M.; Duque, C.,
Volatile constituents of lulo (Salanum vestissimum D.) fruit,
J. Agric. Food Chem., 1991, 39, 8, 1498-1500, https://doi.org/10.1021/jf00008a026
. [all data]
Fröhlich, Duque, et al., 1989
Fröhlich, O.; Duque, C.; Schreier, P.,
Volatile constituents of curuba (Passiflora mollissima) fruit,
J. Agric. Food Chem., 1989, 37, 2, 421-425, https://doi.org/10.1021/jf00086a033
. [all data]
Wang and Sun, 1987
Wang, T.; Sun, Y.,
On the influence of the solute sample size on temperature-programmed retention indices,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1987, 10, 11, 603-606, https://doi.org/10.1002/jhrc.1240101105
. [all data]
Wang and Sun, 1985
Wang, T.; Sun, Y.,
Correlation of Retention Indices obtained with Two Temperature Programmes,
J. Chromatogr., 1985, 330, 167-171, https://doi.org/10.1016/S0021-9673(01)81973-7
. [all data]
Korhonen, 1984
Korhonen, I.O.O.,
Gas-Liquid Chromatographic Analyses. XXVI. Separation of Unsaturated Alcohols and Their Acetyl and Haloacetyl Derivatives on Capillary Columns Coated with SE-30 and OV-351,
J. Chromatogr., 1984, 288, 329-346, https://doi.org/10.1016/S0021-9673(01)93710-0
. [all data]
Chen, Kuo, et al., 1982
Chen, C.-C.; Kuo, M.-C.; Hwang, L.S.; Wu, J.S.-B.; Wu, C.-M.,
Headspace components of passion fruit juice,
J. Agric. Food Chem., 1982, 30, 6, 1211-1215, https://doi.org/10.1021/jf00114a052
. [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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