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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Normal alkane 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 | CP-Wax 57 CB | DB-Wax | HP-Innowax | RTX-Wax | DB-Wax |
Column length (m) | 50. | 30. | 50. | 30. | 30. |
Carrier gas | Hydrogen | He | Helium | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.20 | 0.25 | 0.25 |
Phase thickness (μm) | 0.20 | 0.25 | 0.20 | 0.5 | 0.25 |
Tstart (C) | 35. | 30. | 45. | 40. | 40. |
Tend (C) | 150. | 210. | 190. | 220. | 230. |
Heat rate (K/min) | 4. | 5. | 4. | 10. | 4. |
Initial hold (min) | 5. | 2. | 5. | 2. | |
Final hold (min) | 17.5 | 50. | 10. | 5. | |
I | 1046. | 1074. | 1070. | 1077. | 1064. |
Reference | Callejon, Morales, et al., 2008 | Kumazawa, Itobe, et al., 2008 | Soria, Sanz, et al., 2008 | Prososki, Etzel, et al., 2007 | Xu, Fan, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | ZB-Wax | ZB-Wax | ZB-Wax |
Column length (m) | 60. | 60. | 30. | 30. | 30. |
Carrier gas | Nitrogen | Helium | Helium | Helium | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.53 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.50 | 1. | 0.25 | 0.25 | 0.25 |
Tstart (C) | 35. | 50. | 40. | 40. | 40. |
Tend (C) | 235. | 180. | 250. | 250. | 250. |
Heat rate (K/min) | 2. | 3. | 5. | 5. | 5. |
Initial hold (min) | 4. | 10. | 2. | 2. | 2. |
Final hold (min) | 30. | 5. | 5. | 5. | |
I | 1088. | 1059. | 1066. | 1070. | 1075. |
Reference | Qian and Wang, 2005 | Rizzolo, Cambiaghi, et al., 2005 | N/A | N/A | N/A |
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 | DB-Wax | DB-Wax |
Column length (m) | 60. | 30. | 50. | 60. | 30. |
Carrier gas | H2 | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.20 | 0.25 | 0.2 |
Phase thickness (μm) | 0.5 | 0.5 | 0.20 | 0.25 | |
Tstart (C) | 35. | 40. | 40. | 40. | 50. |
Tend (C) | 240. | 200. | 180. | 220. | 180. |
Heat rate (K/min) | 4. | 4. | 3. | 3. | 3. |
Initial hold (min) | 5. | 5. | 5. | 10. | 8. |
Final hold (min) | 10. | 30. | 10. | ||
I | 1092. | 1105. | 1072. | 1072. | 1100. |
Reference | Chida, Sone, et al., 2004 | Culleré, Escudero, et al., 2004 | Narain, Almeida, et al., 2004 | Hayata, Sakamoto, et al., 2002 | Franco and Shibamoto, 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Supelcowax-10 | DB-Wax | DB-Wax | DB-Wax | DB-Wax |
Column length (m) | 30. | 60. | 30. | 30. | 30. |
Carrier gas | He | Nitrogen | He | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.53 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Tstart (C) | 70. | 40. | 60. | 50. | 50. |
Tend (C) | 240. | 200. | 210. | 240. | 240. |
Heat rate (K/min) | 5. | 2. | 4. | 4. | 4. |
Initial hold (min) | 8. | 10. | 3. | 3. | |
Final hold (min) | 20. | 10. | 10. | ||
I | 1047. | 1076. | 1072. | 1059. | 1071. |
Reference | Kim, Kim, et al., 2000 | Tamura, Boonbumrung, et al., 2000 | Iwatsuki, Mizota, et al., 1999 | Parada and Duque, 1998 | Parada and Duque, 1998 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | TC-Wax | DB-Wax | Supelcowax-10 | Carbowax 20M |
Column length (m) | 30. | 60. | 30. | 90. | 80. |
Carrier gas | He | Hydrogen | He | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.25 | 0.2 |
Phase thickness (μm) | 0.5 | 0.50 | 0.25 | ||
Tstart (C) | 40. | 80. | 30. | 35. | 70. |
Tend (C) | 210. | 240. | 190. | 220. | 170. |
Heat rate (K/min) | 3. | 3. | 3. | 2. | 2. |
Initial hold (min) | 1. | 5. | 6. | 20. | |
Final hold (min) | 25. | 30. | |||
I | 1071. | 1076. | 1077. | 1070. | 1059. |
Reference | Pollak and Berger, 1996 | Shuichi, Masazumi, et al., 1996 | Young, Gilbert, et al., 1996 | Girard and Lau, 1995 | Anker, Jurs, et al., 1990 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary |
---|---|---|---|
Active phase | DB-Wax | DB-Wax | Carbowax 20M |
Column length (m) | 60. | 60. | 31. |
Carrier gas | He | He | Helium |
Substrate | |||
Column diameter (mm) | 0.32 | 0.32 | 0.50 |
Phase thickness (μm) | 0.25 | 0.25 | |
Tstart (C) | 30. | 30. | 40. |
Tend (C) | 180. | 180. | 200. |
Heat rate (K/min) | 2. | 2. | 10. |
Initial hold (min) | 4. | 4. | |
Final hold (min) | |||
I | 1068. | 1070. | 1114. |
Reference | Takeoka and Butter, 1989 | Takeoka and Butter, 1989 | Labropoulos, Palmer, et al., 1982 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane 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.
Callejon, Morales, et al., 2008
Callejon, R.M.; Morales, M.L.; Ferreira, A.C.S.; Troncoso, A.M.,
Defining the typical aroma of sherry vinegar: sensory and chemical approach,
J. Agric. Food Chem., 2008, 56, 17, 8086-8095, https://doi.org/10.1021/jf800903n
. [all data]
Kumazawa, Itobe, et al., 2008
Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T.,
A new approach to estimate the in-mouth release characteristics of odorants in chewing gum,
Food Science and Technology Research, 2008, 14, 3, 269-276, https://doi.org/10.3136/fstr.14.269
. [all data]
Soria, Sanz, et al., 2008
Soria, A.C.; Sanz, J.; Martinez-Castro, I.,
SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles,
Eur. Food Res. Technol., 2008, 1-12. [all data]
Prososki, Etzel, et al., 2007
Prososki, R.A.; Etzel, M.R.; Rankin, S.A.,
Solvent type affects the number, distribution, and relative quantities of volatile compounds found in sweet whey powder,
J. Dairy Sci., 2007, 90, 2, 523-531, https://doi.org/10.3168/jds.S0022-0302(07)71535-7
. [all data]
Xu, Fan, et al., 2007
Xu, Y.; Fan, W.; Qian, M.C.,
Characterization of Aroma Compounds in Apple Cider Using Solvent-Assisted Flavor Evaporation and Headspace Solid-Phase Microextraction,
J. Agric. Food Chem., 2007, 55, 8, 3051-3057, https://doi.org/10.1021/jf0631732
. [all data]
Qian and Wang, 2005
Qian, M.C.; Wang, Y.,
Seasonal Variations of Volatile Composition and Odor Activity Value of Marion (Rubus spp. hyb) and Thornless Evergreen (R.laciniatus L.) Blackberries,
J. Food. Sci., 2005, 70, 1, c13-c20, https://doi.org/10.1111/j.1365-2621.2005.tb09013.x
. [all data]
Rizzolo, Cambiaghi, et al., 2005
Rizzolo, A.; Cambiaghi, P.; Grassi, M.; Zerbini, P.E.,
Influence of 1-Methylcyclopropene and Storage Atmosphere on Changes in Volatile Compounds and Fruit Quality of Conference Pears,
J. Agric. Food Chem., 2005, 53, 25, 9781-9789, https://doi.org/10.1021/jf051339d
. [all data]
Chida, Sone, et al., 2004
Chida, M.; Sone, Y.; Tamura, H.,
Aroma characteristics of stored tobacco cut leaves analyzed by a high vacuum distillation and canister system,
J. Agric. Food Chem., 2004, 52, 26, 7918-7924, https://doi.org/10.1021/jf049223p
. [all data]
Culleré, Escudero, et al., 2004
Culleré, L.; Escudero, A.; Cacho, J.; Ferreira, V.,
Gas chromatography-olfactometry and chemical quantitative study of the aroma of six premium auality Spanish aged red wines,
J. Agric. Food Chem., 2004, 52, 6, 1653-1660, https://doi.org/10.1021/jf0350820
. [all data]
Narain, Almeida, et al., 2004
Narain, N.; Almeida, J.N.; Galvão, M.S.; Madruga, M.S.; de Brito, E.S.,
Volatile compounds in passion fruit (Passiflora edulis forma Flavicarpa) and yellow mombin (Spondias mombin L.) fruits obtained by dynamic headspace technique,
Cienc. Tecnol. Aliment. Campinas, 2004, 24, 2, 212-216, https://doi.org/10.1590/S0101-20612004000200009
. [all data]
Hayata, Sakamoto, et al., 2002
Hayata, Y.; Sakamoto, T.; Kozuka, H.; Sakamoto, K.; Osajima, Y.,
Analysis of aromatic volatile compounds in 'Miyabi' melon (Cucumis melo L.) using the Porapak Q column,
J. Jpn. Soc. Hortic. Sci., 2002, 71, 4, 517-525, https://doi.org/10.2503/jjshs.71.517
. [all data]
Franco and Shibamoto, 2000
Franco, M.R.B.; Shibamoto, T.,
Volatile composition of some Brazilian fruits: umbu-caja (Spondias citherea), camu-camu (Myrciaria dubia), araca-boi (Eugenia stipitata), and cupuacu (Theobroma grandiflorum),
J. Agric. Food Chem., 2000, 48, 4, 1263-1265, https://doi.org/10.1021/jf9900074
. [all data]
Kim, Kim, et al., 2000
Kim, H.-J.; Kim, K.; Kim, N.-S.; Lee, D.-S.,
Determination of floral fragrances of Rosa hybrida using solid-phase trapping-solvent extraction and gas chromatography-mass spectrometry,
J. Chromatogr. A, 2000, 902, 2, 389-404, https://doi.org/10.1016/S0021-9673(00)00863-3
. [all data]
Tamura, Boonbumrung, et al., 2000
Tamura, H.; Boonbumrung, S.; Yoshizawa, T.; Varanyanond, W.,
Volatile components of the essential oil in the pulp of four yellow mangoes (Mangifera indica L.) in Thailand,
Food Sci. Technol. Res., 2000, 6, 1, 68-73, https://doi.org/10.3136/fstr.6.68
. [all data]
Iwatsuki, Mizota, et al., 1999
Iwatsuki, K.; Mizota, Y.; Kubota, T.; Nishimura, O.; Masuda, H.; Sotoyama, K.; Tomita, M.,
Aroma extract dilution analysis. Evluation of aroma of pasteurized and UHT processed milk by aroma extract dilution analysis,
Nippon Shokuhin Kagaku Kogaku Kaishi, 1999, 46, 9, 587-597, https://doi.org/10.3136/nskkk.46.587
. [all data]
Parada and Duque, 1998
Parada, F.; Duque, C.,
Studies on the aroma of piñuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors,
J. Hi. Res. Chromatogr., 1998, 21, 10, 577-581, https://doi.org/10.1002/(SICI)1521-4168(19981001)21:10<577::AID-JHRC577>3.0.CO;2-V
. [all data]
Pollak and Berger, 1996
Pollak, F.C.; Berger, R.G.,
Geosmin and Related Volatiles in Bioreactor-Cultured Streptomyces citreus CBS 109.60,
Appl. Environ. Microbiol., 1996, 62, 4, 1295-1299. [all data]
Shuichi, Masazumi, et al., 1996
Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F.,
Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki,
Nippon nogei kagaku kaishi, 1996, 70, 2, 151-160. [all data]
Young, Gilbert, et al., 1996
Young, H.; Gilbert, J.M.; Murray, S.H.; Ball, R.D.,
Causal effects of aroma compounds on Royal Gala apple flavours,
J. Sci. Food Agric., 1996, 71, 3, 329-336, https://doi.org/10.1002/(SICI)1097-0010(199607)71:3<329::AID-JSFA588>3.0.CO;2-8
. [all data]
Girard and Lau, 1995
Girard, B.; Lau, O.L.,
Effect of maturity and storage on quality and volatile production of 'Jonagold' apples,
Food Res. Int., 1995, 28, 5, 465-471, https://doi.org/10.1016/0963-9969(96)81393-7
. [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]
Takeoka and Butter, 1989
Takeoka, G.; Butter, R.G.,
Volatile constituents of pineapple (Ananas Comosus [L.] Merr.)
in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s)., American Chemical Society, Washington, DC, 1989, 223-237. [all data]
Labropoulos, Palmer, et al., 1982
Labropoulos, A.E.; Palmer, J.K.; Tao, P.,
Flavor evaluation and characterization of yogurt as affected by ultra-high temperature and vat processes,
J. Dairy Sci., 1982, 65, 2, 191-196, https://doi.org/10.3168/jds.S0022-0302(82)82176-0
. [all data]
Notes
Go To: Top, Normal alkane 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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