Butanoic acid, butyl ester
- Formula: C8H16O2
- Molecular weight: 144.2114
- IUPAC Standard InChIKey: XUPYJHCZDLZNFP-UHFFFAOYSA-N
- CAS Registry Number: 109-21-7
- 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: Butyric acid, butyl ester; n-Butyl butanoate; n-Butyl butyrate; n-Butyl n-butyrate; Butyl butanoate; Butyl butylate; Butyl butyrate; 1-Butyl butyrate; Butyl n-butyrate; n-Butyl n-butanoate; n-Butyric acid n-butyl ester; Butyl ester of butanoic acid; NSC 8458
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Normal alkane RI, non-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 | RTX-1 | DB-5 | DB-5 | OV-101 | HP-5 MS |
Column length (m) | 60. | 30. | 30. | 25. | 30. |
Carrier gas | Helium | Helium | Helium | Nitrogen | Helium |
Substrate | |||||
Column diameter (mm) | 0.22 | 0.25 | 0.25 | 0.20 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Tstart (C) | 60. | 40. | 60. | 40. | 50. |
Tend (C) | 230. | 250. | 240. | 220. | 240. |
Heat rate (K/min) | 2. | 3. | 3. | 6. | 4. |
Initial hold (min) | 5. | 2. | |||
Final hold (min) | 5. | 20. | 10. | ||
I | 970. | 1002. | 992. | 986. | 996. |
Reference | Bendiabdellah, El Amine Dib, et al., 2012 | Cao, Li, et al., 2011 | Fraternale, Ricci, et al., 2011 | Zenkevich, Eliseenkov, et al., 2011 | Pino, Marquez, et al., 2010 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | HP-5 MS | DB-5 | DB-1 | Ultra-2 | RSL-200 |
Column length (m) | 30. | 30. | 30. | 25. | 30. |
Carrier gas | Helium | Nitrogen | He | H2 | H2 |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.32 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.33 | 0.25 |
Tstart (C) | 40. | 40. | 30. | 40. | 40. |
Tend (C) | 250. | 230. | 210. | 280. | 280. |
Heat rate (K/min) | 4. | 2. | 5. | 3. | 6. |
Initial hold (min) | 2. | 2. | 5. | ||
Final hold (min) | 5. | 10. | 5. | ||
I | 997. | 995. | 979. | 997. | 1009. |
Reference | Raffo, Kelderer, et al., 2009 | Scrivanti, Anton, et al., 2009 | Kumazawa, Itobe, et al., 2008 | Ceva-Antunes, Bizzo, et al., 2006 | Ngassoum, Jirovetz, et al., 2001 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | OV-101 | OV-101 | DB-1 | DB-1 | DB-1 |
Column length (m) | 50. | 50. | 30. | 30. | 30. |
Carrier gas | N2 | Nitrogen | He | He | He |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | ||
Tstart (C) | 80. | 40. | 50. | 50. | 50. |
Tend (C) | 200. | 200. | 240. | 240. | 240. |
Heat rate (K/min) | 2. | 2. | 3. | 3. | 5. |
Initial hold (min) | 10. | 5. | 5. | 3. | |
Final hold (min) | |||||
I | 975. | 977. | 975. | 975. | 975. |
Reference | Yang, 2001 | Tamura, Boonbumrung, et al., 2000 | Shiota, 1993 | Shiota, 1993 | Shiota, 1993 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-1 | OV-101 | OV-101 | DB-1 | DB-1 |
Column length (m) | 30. | 50. | 50. | 30. | 30. |
Carrier gas | He | He | He | ||
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 1.0 | 1.0 | ||
Tstart (C) | 50. | 80. | 80. | 40. | 40. |
Tend (C) | 240. | 200. | 200. | 250. | 250. |
Heat rate (K/min) | 5. | 2. | 2. | 3. | 3. |
Initial hold (min) | 3. | ||||
Final hold (min) | 30. | 30. | |||
I | 975. | 975. | 977. | 978. | 979. |
Reference | Shiota, 1993 | Tamura, Yang, et al., 1993 | Tamura, Yang, et al., 1993 | Peppard, 1992 | Peppard, 1992 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|
Active phase | OV-101 | OV-101 | SE-30 | SE-30 |
Column length (m) | 50. | 50. | 200. | |
Carrier gas | N2 | N2 | Helium | |
Substrate | ||||
Column diameter (mm) | 0.28 | 0.25 | 0.6 | |
Phase thickness (μm) | ||||
Tstart (C) | 80. | 80. | 20. | 70. |
Tend (C) | 200. | 200. | 220. | 170. |
Heat rate (K/min) | 2. | 2. | 2. | 2. |
Initial hold (min) | ||||
Final hold (min) | ||||
I | 979. | 977. | 977. | 987. |
Reference | Anker, Jurs, et al., 1990 | Sugisawa, Yamamoto, et al., 1989 | Dirinck, de Pooter, et al., 1981 | Alves and Jennings, 1979 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, non-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.
Bendiabdellah, El Amine Dib, et al., 2012
Bendiabdellah, A.; El Amine Dib, M.; Djabou, N.; Allali, H.; Tabti, B.; Costa, J.; Myseli, A.,
Biological activities and volatile cinstituents of Daucus muricatus L. from Algeria,
Chem. Centr. J., 2012, 6, 48, 1-22. [all data]
Cao, Li, et al., 2011
Cao, H.; Li, Z.; Chen, X.,
QSRR study of GC retention indices of volatile compounds emitted from Mosla chinensis Maxim. by multiply linear regression,
Chin. J. Chem., 2011, 29, 10, 2187-2196, https://doi.org/10.1002/cjoc.201180379
. [all data]
Fraternale, Ricci, et al., 2011
Fraternale, D.; Ricci, D.; Flamini, G.; Giomaro, G.,
Volatile profile of red apple from Marche region (Italy),
Rec. Nat. Prod., 2011, 5, 3, 202-207. [all data]
Zenkevich, Eliseenkov, et al., 2011
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N.; Ukolov, A.I.,
Identification of the products of nonregioselective organic reactions by chromatography - mass spectrometry: chloro derivatives of dialkyl ethers,
Rus. J. Anal. Chem., 2011, 66, 14, 1445-1454, https://doi.org/10.1134/S1061934811140218
. [all data]
Pino, Marquez, et al., 2010
Pino, J.A.; Marquez, E.; Quijano, C.E.; Castro, D.,
Volatile compounds in noni (Morinda citrifolia L.) at two ripening stages,
Ciencia e Technologia de Alimentos, 2010, 30, 1, 183-187, https://doi.org/10.1590/S0101-20612010000100028
. [all data]
Raffo, Kelderer, et al., 2009
Raffo, A.; Kelderer, M.; Paoletti, F.; Zanella, A.,
Impact of innovative controlled atmosphere storage technologies and postharvest treatment on volatile compound production in Cv. Pinova apples,
J. Agric. Food Chem., 2009, 57, 3, 915-923, https://doi.org/10.1021/jf802054y
. [all data]
Scrivanti, Anton, et al., 2009
Scrivanti, L.R.; Anton, A.M.; Zygadlo, J.A.,
Essential oil conposition of Bothriochloa Kuntze (Poaceae) from South America and their chemotaxonomy,
Biochem. Systematics Ecol., 2009, 37, 3, 206-213, https://doi.org/10.1016/j.bse.2009.03.009
. [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]
Ceva-Antunes, Bizzo, et al., 2006
Ceva-Antunes, P.M.N.; Bizzo, H.R.; Silva, A.S.; Carvalho, C.P.S.; Antunes, O.A.C.,
Analysis of volatile composition of siriguela (Spondias purpurea L.) by solid phase microextraction (SPME),
LWT, 2006, 39, 4, 437-443, https://doi.org/10.1016/j.lwt.2005.02.007
. [all data]
Ngassoum, Jirovetz, et al., 2001
Ngassoum, M.B.; Jirovetz, L.; Buchbauer, G.,
SPME/GC/MS analysis of headspace aroma compounds of the Cameroonian fruit Tetrapleura tetraptera (Thonn.) Taub.,
Eur. Food Res. Technol., 2001, 213, 1, 18-21, https://doi.org/10.1007/s002170100330
. [all data]
Yang, 2001
Yang, R.,
Analysis of the volatile components in peel oil of Yuzu by gas chromatography/mass spectrometry,
Chin. J. Anal. Chem., 2001, 29, 3, 313-316. [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]
Shiota, 1993
Shiota, H.,
New esteric components in the volatiles of banana fruit (Musa sapientum L.),
J. Agric. Food Chem., 1993, 41, 11, 2056-2062, https://doi.org/10.1021/jf00035a046
. [all data]
Tamura, Yang, et al., 1993
Tamura, H.; Yang, R.-H.; Sugisawa, H.,
Aroma profiles of peel oils of acid citrus,
ACS Sym. Ser., 1993, 525, 121-136. [all data]
Peppard, 1992
Peppard, T.L.,
Volatile flavor constituents of Monstera deliciosa,
J. Agric. Food Chem., 1992, 40, 2, 257-262, https://doi.org/10.1021/jf00014a018
. [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]
Sugisawa, Yamamoto, et al., 1989
Sugisawa, H.; Yamamoto, M.; Tamura, H.; Takagi, N.,
The comparison of volatile components in peel oil from four species of navel orange,
Nippon Shokuhin Kogio Gakkaishi, 1989, 36, 6, 455-462, https://doi.org/10.3136/nskkk1962.36.6_455
. [all data]
Dirinck, de Pooter, et al., 1981
Dirinck, P.J.; de Pooter, H.L.; Willaert, G.A.; Schamp, N.M.,
Flavor quality of cultivated strawberries: the role of the sulfur compounds,
J. Agric. Food Chem., 1981, 29, 2, 316-321, https://doi.org/10.1021/jf00104a024
. [all data]
Alves and Jennings, 1979
Alves, S.; Jennings, W.G.,
Volatile composition of certain Amazonian fruits,
Food Chem., 1979, 4, 2, 149-159, https://doi.org/10.1016/0308-8146(79)90039-6
. [all data]
Notes
Go To: Top, Normal alkane RI, non-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
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.